JAZL/ChemGist-CHON huggingface dataset:
Compound: DESOXY
SMILES: O(c1c(c(OC)cc(c1)CCN)C)C
InChIKey: LLHRMWHYJGLIEV-UHFFFAOYSA-N
Synonyms: DESOXY, 2-(3,5-Dimethoxy-4-methylphenyl)ethanamine, 2-(3,5-Dimethoxy-4-methylphenyl)ethan-1-amine, 3,5-Dimethoxy-4-methylphenethylamine, 424LJJ87HT, 3,5-Dimethoxy-4-methylbenzeneethanamine, Phenethylamine, 3,5-dimethoxy-4-methyl-, DTXSID80658381, RefChem:200463, DTXCID20609130, 63037-49-0, Benzeneethanamine, 3,5-dimethoxy-4-methyl-, UNII-424LJJ87HT, CHEMBL127679, SCHEMBL20970984, NCA03749, EN300-1840154, Q5204868
Theoretical properties:
molecular_formula: C11H17NO2
molecular_weight: 195.26 g/mol
exact_mass: 195.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Desoxy, or DESOXY, also known as 4-desoxymescaline, 4-methylmescaline, or 4-methyl-3,5-dimethoxyphenethylamine (4-Me-3,5-DMPEA), is a psychedelic drug of the phenethylamine and scaline families related to mescaline (3,4,5-trimethoxyphenethylamine). It is the analogue of mescaline in which the methoxy group at the 4 position has been replaced with a methyl group, hence an oxygen has been removed and the name "desoxy". The drug is also a positional isomer of 2C-D (4-Me-2,5-DMPEA).
Compound: Tricine
SMILES: O=C(O)CNC(CO)(CO)CO
InChIKey: SEQKRHFRPICQDD-UHFFFAOYSA-N
Synonyms: Tricine, 5704-04-1, N-Tris(hydroxymethyl)methylglycine, Glycine, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine, W12LH4V8V3, NSC-369995, 2-((1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)acetic acid, 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid, DTXSID1063982, CHEBI:39063, n-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)glycine, Glycine, N-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)-, 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}acetic acid, RefChem:899271, DTXCID6042159, CHEBI:46760, 2-((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)azaniumyl)acetate, 227-193-6, N-(Tri(hydroxymethyl)methyl)glycine, N-[Tris(hydroxymethyl)methyl]glycine, MFCD00004277, C6H13NO5, NSC 369995, N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]acetic acid, n-(tris(hydroxymethyl)methyl)glycine, 2-{[2-HYDROXY-1,1-BIS(HYDROXYMETHYL)ETHYL]AMINO}ACETIC ACID, {[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate, VLS, Tricine, >=98%, AI3-62523, TRICINE [MI], GlyTouCan:G66879AF, UNII-W12LH4V8V3, SCHEMBL42019, orb3027193, Tricine, >=99% (titration), G66879AF, HY-D0860, EINECS 227-193-6, NSC369995, SBB057951, AKOS015856413, FT15752, DS-13693, SY018315, Tricine, Vetec(TM) reagent grade, >=99%, CS-0015170, NS00046901, F20298, F047864, Q409516, Tricine, anhydrous, free-flowing, Redi-Dri(TM), >=99%, ([2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]amino)acetic acid #, 2-{[1,1-bis(hydroxymethyl)-2-hydroxyethyl]amino}acetic acid, 2-((1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)aceticacid, Tricine, BioPerformance Certified, cell culture tested, >=99% (titration), Tricine, BioXtra, pH 4.0-6.0 (1 M in H2O), >=99% (titration)
Theoretical properties:
molecular_formula: C6H13NO5
molecular_weight: 179.17 g/mol
exact_mass: 179.07937252 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-tris(hydroxymethyl)methylglycine is a Good's buffer substance, pKa = 8.15 at 20 C. It is functionally related to a glycine and a member of tris. It is a tautomer of a N-tris(hydroxymethyl)methylammonioacetate.
chebi: A Good's buffer substance, p<em>K</em><small><sub>a</sub></small> = 8.15 at 20 °C.
wikipedia: Tricine is an organic compound that is used in buffer solutions. The name tricine comes from tris and glycine, from which it was derived. It is a white crystalline powder that is moderately soluble in water. It is a zwitterionic amino acid that has a pKa1 value of 2.3 at 25 °C, while its pKa2 at 20 °C is 8.15. Its useful buffering range of pH is 7.4-8.8. Along with bicine, it is one of Good's buffering agents.  Good first prepared tricine to buffer chloroplast reactions.
Compound: Cyclobutyne
SMILES: C1#CCC1
InChIKey: DRFGMUMDUXDALH-UHFFFAOYSA-N
Synonyms: Cyclobutyne, 1191-94-2, DTXSID80602147, RefChem:129408, DTXCID10552904, SCHEMBL166940, SCHEMBL318855, SCHEMBL3438320, SCHEMBL3825401, Q5198678
Theoretical properties:
molecular_formula: C4H4
molecular_weight: 52.07 g/mol
exact_mass: 52.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclobutyne (C4H4) is a hydrocarbon molecule containing a triple bond within a four carbon atom ring. This cycloalkyne is very unstable due to its high ring strain and has not been isolated in the pure state. However, osmium coordination complexes containing cyclobutyne have been synthesized.
Compound: Bullvalene
SMILES: C1=CC2C3C2C=CC1C=C3
InChIKey: UKFBVTJTKMSPMI-UHFFFAOYSA-N
Synonyms: Bullvalene, 1005-51-2, Tricyclo[3.3.2.02,8]deca-3,6,9-triene, ZQZ1X09E2B, NSC-120527, Tricyclo(3.3.2.02,8)deca-3,6,9-triene, DTXSID80143348, RefChem:933370, DTXCID7065839, Bullvalen, UNII-ZQZ1X09E2B, NSC120527, BULLVALENE [MI], SCHEMBL6758285, BULLVALENE (C10H10), UKFBVTJTKMSPMI-UHFFFAOYSA-, Tricyclo[3.3.2.02,6,9-triene, AKOS006292181, NSC 120527, tricyclo[3,3,2,04,6]deca-2,7,9-triene, Tricyclo[3.3.2.0~2,8~]deca-3,6,9-triene, Q420213, tricyclo[3.3.2.0(4,6)]-deca-2,7,9-triene, TRICYCLO[3.3.2.0(2,8)]DECA-3,6,9-TRIENE, InChI=1/C10H10/c1-4-8-9-5-2-7(1)3-6-10(8)9/h1-10H
Theoretical properties:
molecular_formula: C10H10
molecular_weight: 130.19 g/mol
exact_mass: 130.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Bullvalene is a hydrocarbon with the chemical formula C10H10.  The molecule has a cage-like structure formed by the fusion of one cyclopropane and three cyclohepta-1,4-diene rings. Bullvalene is unusual as an organic molecule due to the C−C and C=C bonds forming and breaking rapidly through Cope rearrangements; this property makes it a fluxional molecule.
Compound: ritodrine
SMILES: Oc1ccc([C@@H](O)[C@@H](NCCc2ccc(O)cc2)C)cc1
InChIKey: IOVGROKTTNBUGK-SJCJKPOMSA-N
Synonyms: ritodrine, Ritodrina, p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, DU-21220, DTXSID7048534, 4-(2-{[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenol, 4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol, 4-(2-(((1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)phenol, ritodrinum, 4-((1R,2S)-1-hydroxy-2-((2-(4-hydroxyphenyl)ethyl)amino)propyl)phenol, DU21220, Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-, RefChem:883660, G02CA01, DTXCID801508631, 247-879-9, 26652-09-5, DU 21220, I0Q6O6740J, Ritodrina [INN-Spanish], Ritodrinium [INN-Latin], MLS002153782, (-)-Ritodrine, Ritodrine (USAN/INN), SMR001233166, 154095-90-6, Prestwick0_000349, Prestwick1_000349, Prestwick2_000349, Prestwick3_000349, CHEMBL785, SCHEMBL34194, BSPBio_000417, cid_31728, SPBio_002338, BPBio1_000459, GTPL7294, BDBM97162, Ritodrine Impurity 2 (Ritodrine), EBC-26460, MSK1391-100M, DB00867, NCGC00179566-01, NCGC00179566-03, Ritodrine Solution in Methanol, 100ug/mL, NS00002290, C07239, D02359, EN300-19997183, Q5577596, BRD-K51465424-003-03-6, YIF
Theoretical properties:
molecular_formula: C17H21NO3
molecular_weight: 287.35 g/mol
exact_mass: 287.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 72.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 88-90 °C
solubility: Complete
Descriptions:
chebi: A 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol that has (1<i>S</i>,2<i>R</i>)-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ritodrine, formerly sold under the brand name Yutopar among others, is a tocolytic drug used to stop premature labor.  It was withdrawn from the US market, according to the FDA Orange Book. It was available in oral tablets or as an injection and was typically used as the hydrochloride salt.
The drug acts as a selective β2-adrenergic receptor agonist.
It was first approved for medical use in the United States in 1984.
Compound: Propylene glycol dinitrate
SMILES: O=[N+](OC(CO[N+](=O)[O-])C)[O-]
InChIKey: PSXCGTLGGVDWFU-UHFFFAOYSA-N
Synonyms: Propylene glycol dinitrate, Isopropylene nitrate, Propylene nitrate, Propylene dinitrate, PGDN, Propane-1,2-diyl dinitrate, 6423-43-4, 1,2-Propanediol, dinitrate, 1,2-PROPANEDIOL DINITRATE, 1,2-Propylene glycol dinitrate, Propylene glycol 1,2-dinitrate, NSC 62614, 1,2-Propanediol, 1,2-dinitrate, 1,2-PGDN, 4BY6T6Y8D1, NSC-62614, DTXSID7027627, Propylene glycol-1,2-dinitrate, RefChem:176539, DTXCID307627, 229-180-0, 1-nitrooxypropan-2-yl nitrate, CHEMBL206527, HSDB 6823, EINECS 229-180-0, BRN 1709968, UNII-4BY6T6Y8D1, 1,2-bis-nitrooxy-propane, WLN: WNOY1&1ONW, 4-01-00-02497 (Beilstein Handbook Reference), SCHEMBL989882, SCHEMBL2639279, NSC62614, BDBM50186612, AKOS006280147, 1,2-PROPANEDIOL DINITRATE [HSDB], NS00035659, Q2113171
Theoretical properties:
molecular_formula: C3H6N2O6
molecular_weight: 166.09 g/mol
exact_mass: 166.02258592 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Red-orange liquid
color: Red-orange liquid
boiling_point: 121 °C (decomposes)
melting_point: 18 °F (NIOSH, 2024)
density: 1.23 at 77 °F (NIOSH, 2024) - Denser than water; will sink
solubility: 0.1 % (NIOSH, 2024)
vapor_pressure: 0.07 mmHg at 72 °F (NIOSH, 2024)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethylene glycol dinitrate, abbreviated EGDN and NGC, also known as Nitroglycol, is a colorless, oily, explosive liquid obtained by nitrating ethylene glycol.  It is similar to nitroglycerine in both manufacture and properties, though it is more volatile and less viscous. Unlike nitroglycerine, the chemical has a perfect oxygen balance, meaning that its ideal exothermic decomposition would completely convert it to low energy carbon dioxide, water, and nitrogen gas, with no excess unreacted substances, without needing to react with anything else.
Compound: 3-METHYLHEPTANE
SMILES: C(CCCC)(CC)C
InChIKey: LAIUFBWHERIJIH-UHFFFAOYSA-N
Synonyms: 3-METHYLHEPTANE, 589-81-1, Heptane, 3-methyl-, 2-Ethylhexane, 3-methyl-heptane, MFCD00027244, 3-METHYLHEPTANE-D18, Z4R1WI6C0R, NSC-24845, 62884-45-1, 3-methyl heptane, NSC24845, EINECS 209-660-6, NSC 24845, 3-Methyl-(S)-Heptane, 3-Methylheptane, 98%, UNII-Z4R1WI6C0R, SCHEMBL15059, SCHEMBL37546, SCHEMBL38633, SCHEMBL42281, SCHEMBL55574, SCHEMBL55575, SCHEMBL56129, SCHEMBL56380, SCHEMBL83669, SCHEMBL84193, SCHEMBL93950, SCHEMBL387049, SCHEMBL522385, SCHEMBL989763, Heptane, 3-methyl-, (S)-, SCHEMBL1402410, SCHEMBL2160600, SCHEMBL6871174, SCHEMBL6871354, SCHEMBL7535756, SCHEMBL7735761, SCHEMBL7736563, SCHEMBL8768399, SCHEMBL8872972, SCHEMBL9830865, SCHEMBL9831792, SCHEMBL9831947, SCHEMBL10510285, SCHEMBL12475283, SCHEMBL23069455, SCHEMBL23069492, SCHEMBL23069504, CHEBI:89985, DTXSID90862250, LMFA11000606, SBB056442, AKOS015841882, MSK158587-1000M, LS-13530, DB-053299, M0334, NS00042590, D91318, 3-Methylheptane Solution in Methanol, 1000ug/mL, Q2816006
Theoretical properties:
molecular_formula: C8H18
molecular_weight: 114.23 g/mol
exact_mass: 114.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 118.00 °C. @ 760.00 mm Hg
melting_point: -100 °C
solubility: 0.000792 mg/mL at 25 °C
vapor_pressure: 19.6 [mmHg]
Descriptions:
pubchem: 3-methylheptane is an alkane.
wikipedia: 3-Methylheptane is a branched alkane isomeric to octane. Its structural formula is CH3CH2CH(CH3)CH2CH2CH2CH3. It has one stereocenter.
Its refractive index is 1.398 (20 °C, D).
Compound: Grandisol
SMILES: OCC[C@@]1([C@H](C(=C)C)CC1)C
InChIKey: SJKPJXGGNKMRPD-VHSXEESVSA-N
Synonyms: Grandisol, Grandlure I, 26532-22-9, 9S44Q9MKXB, (+)-Gandisol, (1R,2S)-(+)-Grandisol, 2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol, DTXSID2035275, (+)-cis-2-isopropenyl-1-methylcyclobutaneethanol, Cyclobutaneethanol, 1-methyl-2-(1-methylethenyl)-, (1R,2S)-, (1R-Z)-1-Methyl-2-(1-methylethenyl)cyclobutaneethanol, (1R-cis)-1-Methyl-2-(1-methylethenyl)cyclobutaneethanol, 2-((1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl)ethanol, RefChem:922489, DTXCID0015275, Grandisol, (+/-)-, (+/-)-Grandisol, 1L0WOT6RIE, (+)-Grandisol, 2-((1R,2S)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl)ethan-1-ol, 2-[(1R,2S)-1-methyl-2-(prop-1-en-2-yl)cyclobutyl]ethan-1-ol, (+-)-Grandisol, cis-1-Methyl-2-isopropenylcyclobutaneethanol, cis-2-Isopropenyl-1-methylcyclobutaneethanol, UNII-1L0WOT6RIE, Caswell No. 471AB, GRANDISOL [MI], cis-1-Methyl-2-isopropenyl-cyclobutaneethanol, UNII-9S44Q9MKXB, Cyclobutaneethanol, 2-isopropenyl-1-methyl-, cis-(+)-, Cyclobutaneethanol, 1-methyl-2-(1-methylethenyl)-, (1R-cis)-, SCHEMBL1301439, DTXSID70896937, GRANDLURE I, (+/-)-, EPA Pesticide Chemical Code 112401, Q977405, CIS-(+/-)-2-ISOPROPENYL-1-METHYLCYCLOBUTANEETHANOL, Cyclobutaneethanol, 1-methyl-2-(1-methylethenyl)-, cis-(+-)-, rel-2-((1R,2S)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl)ethan-1-ol
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Grandisol is a natural organic compound with the molecular formula C10H18O. It is a monoterpene containing a cyclobutane ring, an alcohol group, an alkene group and two chiral centers (one of which is quaternary).
Grandisol is a pheromone primarily important as the sex attractant of the cotton boll weevil (Anthonomus grandis), from which it gets its name.  It is also a pheromone for other related insects.  The cotton boll weevil is an agricultural pest that can cause significant economic damage if not controlled.  Grandisol is the major constituent of the mixture known as grandlure, which is used to protect cotton crops from the boll weevil.
Compound: 24-ethylcoprostanol
SMILES: O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CCC(C(C)C)CC)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: LGJMUZUPVCAVPU-OKGOGUTDSA-N
Synonyms: 24-ethylcoprostanol, 24-Ethyl coprostanol, 4736-91-8, Stigmastan-3-ol, (3?,5?)-, 24-ethyl-5beta-cholestan-3beta-ol, CHEBI:133627, (3beta,5beta,24xi)-Stigmastan-3-ol, Q4631732
Theoretical properties:
molecular_formula: C29H52O
molecular_weight: 416.7 g/mol
exact_mass: 416.401816278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 24-ethylcoprostanol is a member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has a role as a plant metabolite. It is a member of phytosterols and a 3-hydroxy steroid. It is functionally related to a coprostanol.
chebi: A member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24.
wikipedia: 24-Ethyl coprostanol (24-ethyl 5β-cholestan-3β-ol) is a 29 carbon stanol formed from the biohydrogenation of β-sitosterol (24-ethyl cholest-5en-3β-ol, 24-ethyl cholesterol) in the gastrointestinal tract of most higher animals, especially herbivores. This compound has been used as a biomarker for the presence of agricultural (non-human) faecal matter in nature.
Compound: Heptyl acetate
SMILES: O=C(OCCCCCCC)C
InChIKey: ZCZSIDMEHXZRLG-UHFFFAOYSA-N
Synonyms: Heptyl acetate, Acetic acid, heptyl ester, Heptanyl acetate, 1-Heptyl acetate, N-HEPTYL ACETATE, Acetate C-7, n-Heptyl ethanoate, Heptyl ethanoate, Acetic acid n-heptyl ester, HEPTYLACETATE, Heptanol acetate, FEMA No. 2547, n-Heptyl acetate (natural), NSC 3833, EINECS 203-932-8, BRN 1752297, DTXSID9047124, UNII-6551B78I5U, AI3-02072, NSC-3833, 6551B78I5U, HEPTYL ACETATE [FHFI], DTXCID7027124, 4-02-00-00162 (Beilstein Handbook Reference), RefChem:145724, 203-932-8, ZCZSIDMEHXZRLG-UHFFFAOYSA-N, 112-06-1, Acetic Acid Heptyl Ester, MFCD00027311, Acetate C7, SCHEMBL36571, WLN: 7OV1, orb1908970, orb3025479, SCHEMBL3034401, SCHEMBL4740811, SCHEMBL4740813, Heptyl acetate, >=98%, FG, CHEMBL2228455, FEMA 2547, NSC3833, CHEBI:165651, Tox21_302615, LMFA07010186, SBB060307, AKOS015904125, Heptyl acetate, natural, >=98%, FG, MSK157936-100M, NCGC00256785-01, CAS-112-06-1, LS-13712, DB-370596, A0904, CS-0152145, NS00012520, ST50409722, Heptyl acetate Solution in Methanol, 100ug/mL, Q2823832
Theoretical properties:
molecular_formula: C9H18O2
molecular_weight: 158.24 g/mol
exact_mass: 158.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 378.5 °F at 760 mmHg (USCG, 1999)
melting_point: -58.4 °F (USCG, 1999)
density: 0.875 (USCG, 1999) - Less dense than water; will float
solubility: soluble in alcohol, ether;  insoluble in water
flash_point: 154 °F (USCG, 1999)
Descriptions:
pubchem: Heptyl acetate is a carboxylic ester.
chembl: HEPTYLACETATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Heptyl acetate (C9H18O2), also known as acetate C-7, is a colorless alcohol-soluble liquid that is the ester formed by the condensation of 1-heptanol and acetic acid.
Heptyl acetate is used as a fruit essence flavoring in foods and as a scent in perfumes. It has a woody, fruity, rumlike odor and a spicy, floral taste with a soapy, fatty texture.
Compound: Conduritol B
SMILES: OC1C=CC(O)C(C1O)O
InChIKey: LRUBQXAKGXQBHA-UHFFFAOYSA-N
Synonyms: Conduritol B, cyclohex-5-ene-1,2,3,4-tetrol, 25348-64-5, 5-Cyclohexene-1,2,3,4-tetrol, Conduritol A; Kondurite, (1R,2R,3S,4S)-rel-5-Cyclohexene-1,2,3,4-tetrol, Conduritol-e, SCHEMBL9189532, LRUBQXAKGXQBHA-UHFFFAOYSA-N, AKOS030255267, FC20549, SB45581, Q5159421, 5-(1.alpha.,2.beta.,3.beta.,4.alpha.,)-1,2,3,4-Cyclohexenetetrol
Theoretical properties:
molecular_formula: C6H10O4
molecular_weight: 146.14 g/mol
exact_mass: 146.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 80.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Conduritol is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a cyclitol, a tetrol and a secondary alcohol. It derives from a hydride of a cyclohexene.
chebi: A tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers.
wikipedia: Conduritol or 1,2,3,4-cyclohexenetetrol is any of the organic compounds with chemical formula C6H10O4, that can be seen as derivatives of cyclohexene with four hydroxyl groups (OH) replacing hydrogen atoms on the four carbon atoms not adjacent to the double bond. They are therefore cyclic polyols or cyclitols.
The compounds in this group exhibit cis–trans isomerism, with six isomers that differ by the relative positions of the hydroxyls compared to the mean plane of the ring. In addition, some of these can exist as two distinct enantiomers.

Only the A and B isomers have been found in nature. The first conduritol was isolated in 1908 by K. Kübler from the bark of the vine Ruehssia cundurango subsp. cundurango (syn. Marsdenia cundurango), hence its name.
Compound: (7R,11R)-3,7,11,15-tetramethylhexadecanoic acid
SMILES: O=C(O)CC(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
InChIKey: RLCKHJSFHOZMDR-PWCSWUJKSA-N
Synonyms: (7R,11R)-3,7,11,15-tetramethylhexadecanoic acid, 199484-69-0, DTXSID50332848, RefChem:209867, DTXCID90283941, Hexadecanoic acid, 3,7,11,15-tetramethyl-, (7R,11R)-, SCHEMBL9452184, CHEMBL1215869, CHEBI:179704, (3R,S,7R,11R)-Phytanic acid, LMPR0104010004, 3,7R,11R,15-Tetramethyl-hexadecanoate, (7r,11r)-3,7,11,15-tetramethyl-hexadecanoic acid
Theoretical properties:
molecular_formula: C20H40O2
molecular_weight: 312.5 g/mol
exact_mass: 312.302830514 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 14
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,7R,11R,15-tetramethyl-hexadecanoic acid is a diterpenoid.
chembl: PHYTANIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phytanic acid (or 3,7,11,15-tetramethyl hexadecanoic acid) is a branched-chain fatty acid that humans can obtain through the consumption of dairy products, ruminant animal fats, and certain fish. Western diets are estimated to provide 50–100 mg of phytanic acid per day. In a study conducted in Oxford, individuals who consumed meat had, on average, a 6.7-fold higher geometric mean plasma phytanic acid concentration than did vegans.