JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,6-DIMETHYLPHENOL
SMILES: Oc1c(cccc1C)C
InChIKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N
Synonyms: 2,6-DIMETHYLPHENOL, 576-26-1, 2,6-Xylenol, Phenol, 2,6-dimethyl-, Vic-m-xylenol, 1-Hydroxy-2,6-dimethylbenzene, 2-Hydroxy-m-xylene, 2,6-Dmp, Xylenol 235, FEMA No. 3249, DTXSID9024063, I8N0RO87OV, m-2-Xylenol, AI3-08524, NSC-2123, DTXCID404063, RefChem:83336, 209-400-1, 2,6-Dimethyl phenol, 2,6-Dimethyl-phenol, 2-Hydroxy-1,3-dimethylbenzene, Dimethylphenol, 2,6-, NSC 2123, MFCD00002240, CHEMBL30106, 1,3-Dimethyl-2-hydroxybenzene, 2,6-Dimethylphenol-3,4,5-d3, CAS-576-26-1, HSDB 5697, EINECS 209-400-1, UNII-I8N0RO87OV, FEMA 3249, 2MY, Mexiletine Hydrochloride Imp. A (EP); Mexiletine Imp. A (EP); 2,6-Dimethylphenol; Mexiletine Hydrochloride Impurity A; Mexiletine Impurity A, 2.6-xylenol, 2,6 Dimethylphenol, 2,6-di-methylphenol, 1,2,6-Xylenol, 1,3,2-Xylenol, Phenol,2,6-dimethyl-, MEXILETINE_met014, 2,6-Xylenol, 8CI, Mexiletine impurity A CRS, EC 209-400-1, SCHEMBL64141, 2,6-Dimethylphenol, 99%, SCHEMBL126537, SCHEMBL320244, SCHEMBL715435, WLN: QR B1 F1, 2,6-XYLENOL [FHFI], 2,6-Xylenol, >=99%, 26XY, SCHEMBL2353186, 1-Hydroxy-2, 6-dimethylbenzene, NSC2123, 3f37, 3f38, CHEBI:180557, XYLENOL 2,6-DIMETHYLPHENOL, 2,6-DIMETHYLPHENOL [HSDB], 2,6-Dimethylphenol, >=99.5%, Tox21_201274, Tox21_300157, BBL011609, BDBM50240430, EBC-04260, MSK001619, SBB060658, STL163336, AKOS000118743, MSK001619-100M, 2,6-Dimethylphenol, analytical standard, NCGC00091680-01, NCGC00091680-02, NCGC00091680-03, NCGC00254005-01, NCGC00258826-01, XYLENOL 2,6-DIMETHYLPHENOL [MI], AC-10727, VS-02985, METACRESOL IMPURITY D [EP IMPURITY], D0776, NS00004310, ST51046796, EN300-19433, 2,6-Dimethylphenol 100 microg/mL in Methanol, 2,6-Dimethylphenol(Discontinued,See C4X-19299), AB-131/40171179, F078941, 2,6-Dimethylphenol Solution in Methanol, 100_g/mL, Mexiletine EP Impurity A; Metacresol EP Impurity D, Q1055852, 2,6-Dimethylphenol, PESTANAL(R), analytical standard, BENZENE,1,3-DIMETHYL,2-HYDROXY  MFC8 H10 O1, F0001-1500, MEXILETINE HYDROCHLORIDE IMPURITY A [EP IMPURITY], Z104473832, InChI=1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H
Theoretical properties:
molecular_formula: C8H10O
molecular_weight: 122.16 g/mol
exact_mass: 122.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: LEAVES OR NEEDLES FROM ALCOHOL
color: LEAVES OR NEEDLES FROM ALCOHOL
boiling_point: 397 °F at 760 mmHg (NTP, 1992)
melting_point: 120 °F (NTP, 1992)
density: 1.01 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 165 °F (NTP, 1992)
vapor_pressure: 0.27 [mmHg]
Descriptions:
pubchem: 2,6-Dimethylphenol is a hydroxytoluene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,6-Xylenol is a chemical compound which is one of the six isomers of xylenol.  It is also commonly known as 2,6-dimethylphenol (DMP).  It is a colorless solid.
Compound: beta-Terpinene
SMILES: C1(=CCC(=C)CC1)C(C)C
InChIKey: SCWPFSIZUZUCCE-UHFFFAOYSA-N
Synonyms: beta-Terpinene, p-Mentha-1(7),3-diene, 99-84-3, DV74J5RW4Y, CHEBI:59159, 4-methylidene-1-(propan-2-yl)cyclohex-1-ene, 4-methylidene-1-propan-2-ylcyclohexene, beta-Terpinen, RefChem:917104, 202-793-0, b-terpinene, Cyclohexene, 4-methylene-1-(1-methylethyl)-, .beta.-Terpinen, .beta.-Terpinene, 4-methylene-1-(1-methylethyl)cyclohexene, 4-Methylene-1-(1-methylethyl)-Cyclohexene, UNII-DV74J5RW4Y, Beta terpinene, beta -terpinene, 1-Isopropyl-4-methylenecyclohexene, EINECS 202-793-0, 1-isopropyl-4-methylenecyclohex-1-ene, 1-Isopropyl-4-methylene-1-cyclohexene, menthadiene-1(7),3, Epitope ID:123899, SCHEMBL337781, DTXSID60243931, 1-Isopropyl-4-methylene-1-cyclohexene #, 4-methylidene-1-(propan-2-yl)cyclohexene, 4-methylene-1-(1-methylethenyl)cyclohexane, NS00041510, 4-methylene-1-(1-methylethyl)cyclohex-1-ene, Q23057921
Theoretical properties:
molecular_formula: C10H16
molecular_weight: 136.23 g/mol
exact_mass: 136.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Beta-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source.
chebi: One of three isomeric monoterpenes differing in the positions of their two double bonds (α- and γ-terpinene being the others). In β-terpinene the double bonds are at the 1(7)- and 3-positions of the <em>p</em>-menthane skeleton. β-Terpinene has no known natural source.
wikipedia: The terpinenes are a group of isomeric hydrocarbons that are classified as monoterpenes.  They each have the same molecular formula and carbon framework, but they differ in the position of carbon-carbon double bonds.  α-Terpinene has been isolated from cardamom and marjoram oils, and from other natural sources.  β-Terpinene has no known natural source but has been prepared from sabinene.  γ-Terpinene and δ-terpinene (also known as terpinolene) have been isolated from a variety of plant sources.  They are all colorless liquids with a turpentine-like odor.
Compound: 2,2-Bis[4-(2,3-dihydroxypropoxy)phenyl]propane
SMILES: O(c1ccc(C(c2ccc(OCC(O)CO)cc2)(C)C)cc1)CC(O)CO
InChIKey: NISVZEWKUNUGQQ-UHFFFAOYSA-N
Synonyms: 2,2-Bis[4-(2,3-dihydroxypropoxy)phenyl]propane, 2,2-bis(4-(2,3-dihydroxypropoxy)phenyl)propane, 2-bis-DPP cpd, RefChem:569541, 5581-32-8, Bisphenol A bis(2,3-dihydroxypropyl) ether, 3,3'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(propane-1,2-diol), 1,2-Propanediol, 3,3'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-, 3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol, MFCD01862948, 3,3'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bispropane-1,2-diol, Bis-HPPP, 3,3'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bispropane-1,2-diol, 3,3'-{Propane-2,2-diylbis[(4,1-phenylene)oxy]}di(propane-1,2-diol), EINECS 226-975-4, BADGE.2H2O, CCRIS 8243, 1,2-Propanediol, 3,3'-[isopropylidenebis(p-phenyleneoxy)]di- (6CI,7CI,8CI); 2,2-Bis[4-(2,3-dihydroxypropoxy)phenyl]propane; BADGE.2H2O; BADGETOL; Bisphenol A bis(2,3-dihydroxypropyl) ether, BADGE-2H2O, SCHEMBL868711, DTXSID10971212, MSK8704-100M, AKOS015916695, MSK8704-1000M, BS-51530, Bisphenol A-bis(2,3-dihydroxypropyl) ether, CS-0154629, NS00008778, E76978, Bisphenol A Bis(2,3-dihydroxypropyl) Ether (>90%), Q10860355, 2,2-Bis[4-(2,3-dihydroxypropoxy)phenyl]propane (Bis-HPPP), Bisphenol A bis(2,3-dihydroxypropyl) ether, analytical standard, 3,3'-[Propane-2,2-diylbis(4,1-phenyleneoxy)]di(propane-1,2-diol), Bisphenol A bis(2,3-dihydroxypropyl) ether Solution in Methanol, 1000ug/mL, Bisphenol A bis(2,3-dihydroxypropyl) ether Solution in Methanol, 100ug/mL, Bisphenol A-bis(2,3-dihydroxypropyl) Ether (Mixture of Diastereomers), 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-1-methyl-ethyl]phenoxy]propane-1,2-diol
Theoretical properties:
molecular_formula: C21H28O6
molecular_weight: 376.4 g/mol
exact_mass: 376.18858861 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 27
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Bisphenol A diglycidyl ether (commonly abbreviated BADGE or DGEBA) is an organic compound and is a liquid epoxy resin.  The compound is a colorless viscous liquid (commercial samples can appear pale straw-coloured). It is a key component of many epoxy resin formulations. Addition of further Bisphenol A and a catalyst and heat can produce Bisphenol A glycidyl ether epoxy resins of higher molecular weight that are solid.
SMILES: O=C(O)/C=C/c1cc(OC)c(O)c(c1)OC
InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A sinapic acid in which the double bond has <i>trans</i>-configuration.
chembl: SINAPINATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: C1(=CC[C@H](C(=C)C)CCC(=CCCC(=CCC1)C)C)C
InChIKey: VWSPQDDPRITBAM-FQEVSTJZSA-N
Theoretical properties:
molecular_formula: C20H32
molecular_weight: 272.5 g/mol
exact_mass: 272.250401021 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4746-67-2
SMILES: N1c2c(cccc2)NC1
InChIKey: MXMZCLLIUQEKSN-UHFFFAOYSA-N
Synonyms: 4746-67-2, Benzimidazoline, 2,3-dihydro-1h-benzimidazole, 9LPD663GTK, DTXSID501309406, RefChem:1059357, DTXCID601739284, 2,3-Dihydro-1H-benzo[d]imidazole, 2,3-dihydro-1H-1,3-benzodiazole, 1H-Benzimidazole, 2,3-dihydro-, 2,3-Dihydro-1H-benzo(d)imidazole, dihydrobenzimidazole, UNII-9LPD663GTK, SCHEMBL4824, SCHEMBL20307, SCHEMBL20308, SCHEMBL30549, SCHEMBL1378692, SCHEMBL1602727, SCHEMBL1926927, SCHEMBL5500863, SCHEMBL6363316, STR10371, MFCD08234618, AKOS006284010, Q2436380
Theoretical properties:
molecular_formula: C7H8N2
molecular_weight: 120.15 g/mol
exact_mass: 120.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Benzimidazolines are a family of heterocyclic compounds, based on a benzene ring fused with an imidazoline. The parent compound has the chemical formula C7H8N2.
Compound: 4,5-Dihydro-1H-imidazole
SMILES: N1=CNCC1
InChIKey: MTNDZQHUAFNZQY-UHFFFAOYSA-N
Synonyms: 4,5-Dihydro-1H-imidazole, imidazoline, 2-Imidazoline, 504-75-6, 1H-Imidazole, 4,5-dihydro-, D36R5YLK6R, CORBAN 210WS, DTXSID2060127, CHEBI:53094, RefChem:473552, DTXCID5040835, DTXSID10894831, 207-999-4, 28299-33-4, 1H-Imidazole, dihydro-, UNII-D36R5YLK6R, EINECS 207-999-4, 4,5-dihydroimidazole, SCHEMBL2438, SCHEMBL3144, SCHEMBL9646, SCHEMBL15268, SCHEMBL29529, SCHEMBL71779, .DELTA.2-IMIDAZOLINE, SCHEMBL235940, SCHEMBL236102, SCHEMBL236103, SCHEMBL334105, SCHEMBL8159755, SCHEMBL9380706, SCHEMBL9720250, SCHEMBL15263207, STL453690, AKOS006351680, NS00022247, EN300-202371, G55659, Q419555
Theoretical properties:
molecular_formula: C3H6N2
molecular_weight: 70.09 g/mol
exact_mass: 70.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 24.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Imidazoline is an imidazoline compound having the double bond at the 2-position.
chebi: An imidazoline compound having the double bond at the 2-position.
wikipedia: 2-Imidazoline (Preferred IUPAC name: 4,5-dihydro-1H-imidazole) is one of three isomers of the nitrogen-containing heterocycle imidazoline, with the formula C3H6N2. The 2-imidazolines are the most common imidazolines commercially, as the ring exists in some natural products and some pharmaceuticals.  They also have been examined in the context of organic synthesis, coordination chemistry, and homogeneous catalysis.
Compound: 1,3,5-TRIAZIDO-2,4,6-TRINITROBENZENE
SMILES: O=[N+]([O-])c1c(N=[N+]=[N-])c([N+](=O)[O-])c(N=[N+]=[N-])c(c1N=[N+]=[N-])[N+](=O)[O-]
InChIKey: LIPDUIOSIFXENT-UHFFFAOYSA-N
Synonyms: 1,3,5-TRIAZIDO-2,4,6-TRINITROBENZENE, Tntazb, 29306-57-8, trinitrotriazidobenzene, TNTA, 25NHL6Y97G, Benzene, 1,3,5-triazido-2,4,6-trinitro-, DTXSID30183552, RefChem:72294, DTXCID70106043, UNII-25NHL6Y97G, S-TRINITROTRIAZIDOBENZENE, SCHEMBL16541164, TRINITROTRIAZIDOBENZENE [MI], NCGC00160463-01, 2,4,6-Trinitro-1,3,5-triazido benzene (dry), Q4545665, 2,4,6-Trinitro-1,3,5-triazido benzene (dry) [Forbidden]
Theoretical properties:
molecular_formula: C6N12O6
molecular_weight: 336.14 g/mol
exact_mass: 336.00637577 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 181 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,3,5-Triazido-2,4,6-trinitrobenzene, also known as TATNB (triazidotrinitrobenzene) and TNTAZB (trinitrotriazidobenzene), is an aromatic high explosive composed of a benzene ring with three azido groups (-N3) and three nitro groups (-NO2) alternating around the ring, giving the chemical formula C6(N3)3(NO2)3. Its detonation velocity is 7,350 meters per second, which is comparable to TATB (triaminotrinitrobenzene).
Compound: Zingiberene
SMILES: C=1(C=C[C@@H]([C@H](CCC=C(C)C)C)CC1)C
InChIKey: KKOXKGNSUHTUBV-LSDHHAIUSA-N
Synonyms: Zingiberene, 495-60-3, (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene, (-)-Zingiberene, 8XOC63EI5F, CHEBI:10115, DTXSID00197808, (5R)-2-methyl-5-((2S)-6-methylhept-5-en-2-yl)cyclohexa-1,3-diene, RefChem:196099, DTXCID20120299, 207-804-2, a-zingiberene, (-)-alpha-zingiberene, .alpha.-Sesquiphellandrene, Zingiberene from ginger, (R)-2-Methyl-5-((S)-6-methylhept-5-en-2-yl)cyclohexa-1,3-diene, UNII-8XOC63EI5F, (S-(R*,S*))-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene, EINECS 207-804-2, (-)-Zingiberene; l-Zingiberene; -Zingiberene, SCHEMBL154620, ALPHA-SESQUIPHELLANDRENE, orb1680034, 1,3-Cyclohexadiene, 5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-, (5R)-, AKOS028112427, LMPR0103060002, DA-79112, FZ164764, HY-14618, MS-23112, CS-0003477, NS00022237, C09750, G13993, Q4117486, (5r)-2-methyl-5-[(2s)-6-methylhept-5-en-2yl] cyclohexa-1,3-diene, (5R)-5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene, (5R)-5-[(1S)-1,5-dimethylhex-4-enyl]-2-methyl-cyclohexa-1,3-diene, 1,3-CYCLOHEXADIENE, 5-((1S)-1,5-DIMETHYL-4-HEXEN-1-YL)-2-METHYL-, (5R)-
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Zingiberene is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene.
chebi: 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (<i>R</i> configuration) by a 6-methyl-hept-5-en-2-yl group (<i>S</i> configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, <em>Zingiber officinale</em>.
wikipedia: Zingiberene is a monocyclic sesquiterpene that is the predominant constituent of the oil of ginger (Zingiber officinale), from which it gets its name. It can contribute up to 30% of the essential oils in ginger rhizomes. This is the compound that gives ginger its distinct flavoring.
Compound: 3-METHYL-2-BUTEN-1-OL
SMILES: OCC=C(C)C
InChIKey: ASUAYTHWZCLXAN-UHFFFAOYSA-N
Synonyms: 3-METHYL-2-BUTEN-1-OL, 556-82-1, Prenol, 3-Methylbut-2-en-1-ol, Prenyl alcohol, 2-Buten-1-ol, 3-methyl-, 3-Methyl-2-butenol, Dimethylallyl alcohol, 3-Methyl-2-butenyl alcohol, FEMA No. 3647, 2-methyl-2-buten-4-ol, DTXSID2027206, 55MY0HM445, NSC-158709, DTXCID507206, CHEBI:16019, RefChem:175877, gamma,gamma-Dimethylallyl alcohol, 209-141-4, 3,3-Dimethylallyl alcohol, 3-Methylcrotyl alcohol, 3-Methyl-2-butene-1-ol, butenol methyl, MFCD00002916, .gamma.,.gamma.-Dimethylallyl alcohol, NSC 158709, 2-Butenol, 3-methyl, 3-methyl-but-2-en-1-ol, Methyl-3-but-2-en-1-ol, CAS-556-82-1, EINECS 209-141-4, gamma-Methylcrotyl Alcohol, BRN 1633479, UNII-55MY0HM445, 3,3-Dimethylallyl alcohol; 3-Methyl-2-butenyl alcohol; Dimethylallyl alcohol; Prenol; Prenyl alcohol, 3-methylbut-2-enol, 3-methyl-2-buten-1ol, EC 209-141-4, 3-methyl-2 -buten-1-ol, SCHEMBL82348, ISOPENT-2-EN-1-OL, 4-01-00-02129 (Beilstein Handbook Reference), SCHEMBL115620, SCHEMBL769308, 2-hydroxy-2-methyl-3-butene, MBO321, orb1302596, SCHEMBL2053292, SCHEMBL2780868, CHEMBL3184952, FEMA 3647, 3-Methyl-2-buten-1-ol, 99%, Tox21_202234, Tox21_303419, BBL011665, LMFA05000106, MSK164388, NSC158709, s3123, STL163363, AKOS005716671, CS-W013751, EBC-151056, HY-W013035, SB83755, 3-METHYLBUT-2-EN-1-OL [FHFI], NCGC00249194-01, NCGC00257241-01, NCGC00259783-01, 3-Methyl-2-buten-1-ol, >=98%, FG, M0714, NS00005818, EN300-73249, C01390, F20316, F358414, Q425512, J-003259, Z431953402, InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 138.00 to 174.00 °C. @ 760.00 mm Hg
melting_point: -59.3 °C
density: 0.85 g/cm³
solubility: Solubility in water, g/100ml at 20 °C: 17 (good)
flash_point: 50 °C c.c.
vapor_pressure: 1.05 [mmHg]
Descriptions:
pubchem: Prenol is a member of prenols and an alkenyl alcohol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Prenol, or 3-methyl-2-buten-1-ol, is a natural alcohol. It is one of the most simple terpenoids. It occurs naturally in citrus fruits, cranberry, bilberry, currants, grapes, raspberry, blackberry, tomato, white bread, hop oil, coffee, arctic bramble, cloudberry and passion fruit. It is a clear colorless oil that is reasonably soluble in water and miscible with most common organic solvents.
Prenol has a fruity odor and is used occasionally in perfumery. It is also manufactured industrially by BASF (in Ludwigshafen, Germany) and by Kuraray (in Asia) as an intermediate to pharmaceuticals and aroma compounds. Global production in 2001 was between 6000 and 13,000 tons.
Compound: 17817-88-8
SMILES: O=C(O)C[C@](O)(CCO)C
InChIKey: KJTLQQUUPVSXIM-ZCFIWIBFSA-N
Synonyms: 17817-88-8, (R)-(-)-Mevalonic acid, DTXSID801314151, RefChem:934912, DTXCID3020546, R-mevalonic acid, (R)-mevalonic acid, (3R)-3,5-dihydroxy-3-methylpentanoic acid, (R)-3,5-dihydroxy-3-methylpentanoic acid, (R)-3,5-dihydroxy-3-methylvaleric acid, 3R-methyl-3,5-dihydroxy-pentanoic acid, Pentanoic acid, 3,5-dihydroxy-3-methyl-, (3R)-, DL-Mevalonate, RS-Mevalonic acid, (3RS)-Mevalonic acid, RS-Mevalonate, 2,4-Dideoxy-3-C-methylpentonic acid, 3,5-Dihydroxy-3-methylvalerate, (3RS)-Mevalonate, 2,4-Dideoxy-3-C-methylpentonate, GlyTouCan:G50402MU, SCHEMBL120275, b,d-Dihydroxy-b-methylvalerate, CHEMBL1794734, CHEBI:17710, b,d-Dihydroxy-beta-methylvalerate, 3,5-dihydroxy-3-methyl-Valerate, b,d-Dihydroxy-b-methylvaleric acid, MK 91, G50402MU, MVA, LMFA01050352, 3,5-dihydroxy-3-methyl-Valeric acid, b,d-Dihydroxy-beta-methylvaleric acid, AKOS006375830, DB03518, C00418
Theoretical properties:
molecular_formula: C6H12O4
molecular_weight: 148.16 g/mol
exact_mass: 148.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 24 - 27 °C
Descriptions:
pubchem: (R)-mevalonic acid is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.
chebi: The (<i>R</i>)-enantiomer of mevalonic acid.
chembl: MEVALONIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Bob Hearts Abishola is an American sitcom television series created by Chuck Lorre, Eddie Gorodetsky, Al Higgins, and Gina Yashere that premiered on CBS on September 23, 2019. It stars Billy Gardell and Folake Olowofoyeku as the respective title characters. In January 2023, the series was renewed for a fifth and final season, which premiered on February 12, 2024.
During the course of the series, 95 episodes of Bob Hearts Abishola aired over five seasons, between September 23, 2019, and May 6, 2024.
Compound: 1,5-diazobicyclo[4.3.0]non-5-ene
SMILES: [N+]1(=[N-])C2=C3CCCC13CCC2
InChIKey: HHCBYVLNFWNEJX-UHFFFAOYSA-N
Synonyms: 1,5-diazobicyclo[4.3.0]non-5-ene, 1,5-Diazobicyclo(4.3.0)non-5-ene, RefChem:417185, SCHEMBL855205, HHCBYVLNFWNEJX-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C9H12N2
molecular_weight: 148.20 g/mol
exact_mass: 148.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Triazene
SMILES: N(=N)N
InChIKey: AYNNSCRYTDRFCP-UHFFFAOYSA-N
Synonyms: Triazene, 1-triazene, triaz-1-ene, 15056-34-5, UNII-H68LD449DN, TRIAZANYLENE, H68LD449DN, CHEBI:35468, DTXSID20164572, 1-Triazene (9CI), RefChem:190867, DTXCID1087063, Aminodiimine, SCHEMBL9616, SCHEMBL2598727, SCHEMBL2872238, SCHEMBL9535697, SCHEMBL11604300, SCHEMBL16180714, AYNNSCRYTDRFCP-UHFFFAOYSA-N, Q8345458
Theoretical properties:
molecular_formula: H3N3
molecular_weight: 45.044 g/mol
exact_mass: 45.032697108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triazene is a nitrogen hydride.
wikipedia: Triazene is an unsaturated inorganic compound having the chemical formula N3H3. It has one double bond and is the second-simplest member of the azene class of hydronitrogen compounds, after diimide. Triazenes are a class of organic compounds containing the functional group −N(H)−N=N−. Triazene, possibly along with its isomer triimide (HNNHNH), has been synthesized in electron-irradiated ices of ammonia and ammonia/dinitrogen and detected in the gas phase after sublimation.
Compound: 2-METHYL-3-PENTANONE
SMILES: O=C(C(C)C)CC
InChIKey: HYTRYEXINDDXJK-UHFFFAOYSA-N
Synonyms: 2-METHYL-3-PENTANONE, 565-69-5, 2-Methylpentan-3-one, Ethyl isopropyl ketone, 3-Pentanone, 2-methyl-, 4-Methyl-3-pentanone, Isopropyl ethyl ketone, 2-Methyl-3-pentanal, iso-C3H7COC2H5, MFCD00009314, 0R392X5X26, UNII-0R392X5X26, EINECS 209-288-4, 2-methyl-pentan-3-one, SCHEMBL43655, SCHEMBL125411, 2-Methyl-3-pentanone, 97%, SCHEMBL1473173, SCHEMBL2045366, SCHEMBL2689580, SCHEMBL2784326, SCHEMBL8717219, SCHEMBL9021260, SCHEMBL9021400, DTXSID2073196, CHEBI:89215, AKOS009031606, EBC-627169, BS-28922, PD124176, DB-052939, M1249, NS00022391, EN300-19777, 2-Methyl-3-pentanone, purum, >=99.0% (GC), F386812, Q5404456, InChI=1/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 113.5 °C
solubility: 15.5 mg/mL at 25 °C
vapor_pressure: 18.1 [mmHg]
Descriptions:
pubchem: Ethyl isopropyl ketone is a ketone.
wikipedia: Perfluoro(2-methyl-3-pentanone) is a fluorinated ketone with the structural formula CF3CF2C(=O)CF(CF3)2, a fully-fluorinated analog of ethyl isopropyl ketone. It is used as an electronics coolant liquid and fire protection fluid sold commercially by 3M under brand names such as Novec 1230, Novec 649, and FK-5-1-12. It is also known as "waterless water" or "dry water".