JAZL/ChemGist-CHON huggingface dataset:
Compound: Allene
SMILES: C(=[C])=[C]
InChIKey: NVLRFXKSQQPKAD-UHFFFAOYSA-N
Synonyms: Allene, 1,2-Propadiene, PROPADIENE, 463-49-0, Dimethylenemethane, Sym-allylene, 4AV0LZ8QKB, DTXSID1029178, CHEBI:37601, RefChem:868638, DTXCID409178, 207-335-3, Propa-1,2-diene, Propadiene-d4, MFCD00008566, CH2=C=CH2, 60731-10-4, 12075-35-3, HSDB 5135, EINECS 207-335-3, UNII-4AV0LZ8QKB, UN2200, Propadiene, inhibited, Allene, >=95%, PROPADIENE [HSDB], SCHEMBL37417, UN 2200 (Salt/Mix), SCHEMBL115831, CHEMBL116960, SCHEMBL1225170, SCHEMBL1417803, SCHEMBL4215995, SCHEMBL5683108, 1,2-Propadiene-1,3-diylidene, DTXSID801027035, AKOS006221642, InChI=1/C3H4/c1-3-2/h1-2H, NS00044115, P2846, P2847, P2848, Propadiene, inhibited [UN2200]  [Flammable gas], Q422942, Allene (ca. 3.5% in Toluene, ca. 0.7 mol/L), Allene (ca. 2% in Tetrahydrofuran, ca. 0.4 mol/L), Allene (ca. 2% in N,N-Dimethylformamide, ca. 0.4 mol/L)
Theoretical properties:
molecular_formula: C3H4
molecular_weight: 40.06 g/mol
exact_mass: 40.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: GAS
color: GAS
boiling_point: -34.5 °C @ 760 MM HG
melting_point: -136 °C
density: 1.787
solubility: INSOL IN WATER; SOL IN BENZENE, PETROLEUM ETHER
vapor_pressure: 5430.0 [mmHg]
Descriptions:
pubchem: Allene is a member of allenes.
wikipedia: In organic chemistry, allenes are organic compounds in which one carbon atom has double bonds with each of its two adjacent carbon atoms (R2C=C=CR2, where R is H or some organyl group). Allenes are classified as cumulated dienes. The parent compound of this class is propadiene (H2C=C=CH2), which is itself also called allene. A group of the structure R2C=C=CR− is called allenyl, while a substituent attached to an allene is referred to as an allenic substituent (R is H or some alkyl group). In analogy to allylic and propargylic, a substituent attached to a saturated carbon α (i.e., directly adjacent) to an allene is referred to as an allenylic substituent.  While allenes have two consecutive ('cumulated') double bonds, compounds with three or more cumulated double bonds are called cumulenes.
SMILES: O=C1O[C@@H]([C@@H](O)C=CC=CC=CC=CC=C([C@@H](O)C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H]([C@H]1[C@@H](O)CCCCC)O)O)O)O)O)O)C)C
InChIKey: IMQSIXYSKPIGPD-MQCKIKGDSA-N
Theoretical properties:
molecular_formula: C35H58O11
molecular_weight: 654.8 g/mol
exact_mass: 654.39791266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 5
heavy_atom_count: 46
topological_polar_surface_area: 208 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from <em>Streptomyces filipinensis</em>.
Compound: 2-METHYLHEPTANE
SMILES: C(CCCCC)(C)C
InChIKey: JVSWJIKNEAIKJW-UHFFFAOYSA-N
Synonyms: 2-METHYLHEPTANE, 592-27-8, Heptane, 2-methyl-, YU6SU8CCVB, EINECS 209-747-9, NSC 24844, NSC-24844, DTXSID2060460, Heptane, 2methyl, RefChem:476056, DTXCID7042566, 209-747-9, 2-methyl-heptane, MFCD00009518, Methylheptane, 28777-67-5, Hexane, dimethyl-, DIMETHYLHEXANE, NSC24844, 2,6-dimethylhexane, UNII-YU6SU8CCVB, 2-Methylheptane, 98%, SCHEMBL15561, SCHEMBL23993, SCHEMBL26549, SCHEMBL43240, SCHEMBL44423, SCHEMBL56266, SCHEMBL56904, SCHEMBL84124, SCHEMBL84147, SCHEMBL183896, SCHEMBL632214, SCHEMBL942111, SCHEMBL1254435, SCHEMBL6900405, SCHEMBL7092988, SCHEMBL8081847, SCHEMBL8175475, SCHEMBL8611078, SCHEMBL8689981, SCHEMBL8724962, SCHEMBL8775849, SCHEMBL8873663, SCHEMBL8874115, SCHEMBL9497872, SCHEMBL9829967, SCHEMBL9830164, SCHEMBL12475442, SCHEMBL23069495, SCHEMBL28540738, CHEBI:88849, (CH3)2CH(CH2)4CH3, LMFA11000604, AKOS015841664, MSK157943-1000M, LS-13531, DB-053342, M0519, NS00022455, D91346, 2-Methylheptane Solution in Methanol, 1000ug/mL, Q2493733
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: 116 °C
melting_point: -109 °C
density: Relative density (water = 1): 0.698
solubility: Solubility in water: none
flash_point: 4.4 °C
vapor_pressure: 20.7 [mmHg]
Descriptions:
pubchem: 2-methylheptane is an alkane.
wikipedia: 2-Methylheptane is a branched-chain alkane and an isomer of octane. It is an heptane molecule with a methyl group attached to its second atom. It is a flammable colorless liquid used as fuel.
If the standard definition of the prefix "iso-" is strictly used then 2-methylheptane can be called "Isooctane". However this name is usually used for another much more important isomer of octane 2,2,4-trimethylpentane.
SMILES: O=C1N[C@H](CC2=N/C(=C\c3[nH]c(/C=C/4\NC(=O)[C@@H](\C4=C/C)C)c(c3CCC(=O)O)C)/C(=C2C)CCC(=O)O)C(=C1C=C)C
InChIKey: IGJXAXFFKKRFKU-NDGVYKEISA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: proparacaine
SMILES: O=C(OCCN(CC)CC)c1cc(N)c(OCCC)cc1
InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-N
Synonyms: proparacaine, Proxymetacaine, 499-67-2, 2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate, Proximetacainum, Proximetacaina, Prossimetacaina, Proxymetacainum, 3-Amino-4-propoxybenzoic acid 2-(diethylamino)ethyl ester, BENZOIC ACID, 3-AMINO-4-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, B4OB0JHI1X, DTXSID30198146, proxymethacaine, RefChem:58606, DTXCID60120637, S01HA04, 207-884-9, Prossimetacaina [DCIT], Proxymetacainum [INN-Latin], Proximetacaina [INN-Spanish], Proxymetacaine (INN), CHEBI:8485, PROXYMETACAINE [INN], 2-(Diethylamino)ethyl 3-amino-4-propoxy-benzoate, Proxymetacaine [INN:BAN], beta-(Diethylamino)ethyl 4-n-propoxybenzoate, NCGC00016991-03, EINECS 207-884-9, UNII-B4OB0JHI1X, BRN 2745891, MFCD00864455, Prestwick0_000959, Prestwick1_000959, Prestwick2_000959, Prestwick3_000959, PROPARACAINE [MI], CHEMBL1196, PROPARACAINE [VANDF], SCHEMBL23334, BSPBio_000958, MLS006011856, SPBio_003107, BPBio1_001054, GTPL7283, PROXYMETACAINE [WHO-DD], SCHEMBL29805494, HMS3604H05, ALBB-025705, BBL003355, BDBM50225500, EBC-26495, SBB072649, STK520616, AKOS005457804, DB00807, CAS-1452000, MRF-0000607, NCGC00016991-01, NCGC00016991-02, NCGC00016991-06, NCGC00016991-13, AC-13440, SMR000857219, SBI-0206900.P001, AB00444123, NS00001066, ST45028779, .beta.-(Diethylamino)ethyl 4-n-propoxybenzoate, C07383, D08448, AB00444123_07, AB00444123_08, EN300-22731623, Q600867, BRD-K79116891-003-03-7, BRD-K79116891-003-14-4, BRD-K79116891-003-15-1, 3-amino-4-propoxy-,2-(diethylamino)ethyl ester Benzoic acid, 3-AMINO-4-PROPOXY-BENZOIC ACID 2-DIETHYLAMINO-ETHYL ESTER, HYDROCHLORIDE
Theoretical properties:
molecular_formula: C16H26N2O3
molecular_weight: 294.39 g/mol
exact_mass: 294.19434270 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 21
topological_polar_surface_area: 64.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 182-183.3 °C
solubility: Soluble
Descriptions:
pubchem: Proparacaine is a benzoate ester.
chembl: PROPARACAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Proxymetacaine (INN) or proparacaine (USAN) is a topical anesthetic drug of the aminoester group.
Compound: 9,10-Bis(phenylethynyl)anthracene
SMILES: C(#Cc1ccccc1)c2c3c(c(C#Cc4ccccc4)c5c2cccc5)cccc3
InChIKey: ZHBOFZNNPZNWGB-UHFFFAOYSA-N
Synonyms: 9,10-Bis(phenylethynyl)anthracene, 10075-85-1, 9,10-bis(2-phenylethynyl)anthracene, Anthracene, 9,10-bis(phenylethynyl)-, BPEA cpd, FC8JDB70DQ, DTXSID3064936, CHEBI:51675, RefChem:548751, DTXCID2032558, 233-210-8, BPEA, Anthracene, 9,10-bis(2-phenylethynyl)-, MFCD00012050, Bis(PhCC)-Anthracene, BPEA;9,10-Bis(phenylethynyl)anthracene (BPEA ), EINECS 233-210-8, 9,10-Bis(phenylvinyl)anthracene, UNII-FC8JDB70DQ, SCHEMBL55761, SCHEMBL29357652, ZHBOFZNNPZNWGB-UHFFFAOYSA-, SBB008532, 9,10-Bis(phenylethynyl)anthracene #, AKOS004910146, SB66561, 9,10-Bis(phenylethynyl)anthracene, 97%, AC-11565, AS-15612, SY015099, CS-0010178, NS00021435, P1137, ST50409158, 9,10-BIS(2-PHENYLETHYNYL)ANTHRACENE [MI], F109000, Q274980, InChI=1/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H
Theoretical properties:
molecular_formula: C30H18
molecular_weight: 378.5 g/mol
exact_mass: 378.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 30
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 9,10-bis(phenylethynyl)anthracene is a member of benzenes, a member of anthracenes and an arylacetylene. It has a role as a fluorochrome.
wikipedia: A glow stick, also known as a light stick, chem light, light wand, light rod, and rave light, is a self-contained, short-term light source. It consists of a translucent plastic tube containing isolated substances that, when combined, produce light through chemiluminescence. The light cannot be turned off and can be used only once. The used tube is then thrown away. Glow sticks are often used for recreation, such as for events, camping, outdoor exploration, and concerts. Glow sticks are also used for light in power outage, military and emergency services applications. Industrial uses include marine, transportation, and mining.
Compound: Cyclopentadiene
SMILES: C=1C=C[CH]C1
InChIKey: HPYIUKIBUJFXII-UHFFFAOYSA-N
Synonyms: Cyclopentadiene, 1,3-CYCLOPENTADIENE, cyclopenta-1,3-diene, 542-92-7, Pyropentylene, Pentole, R-Pentine, 5DFH9434HF, DTXSID0027191, DTXCID007191, CHEBI:30664, RefChem:5721, 208-835-4, 26912-33-4, HSDB 2514, EINECS 208-835-4, cyclopentadien, UNII-5DFH9434HF, cyclo pentadiene, cyclo-pentadiene, EC 208-835-4, SCHEMBL9377, CYCLOPENTADIENE [MI], SCHEMBL20737, SCHEMBL20738, SCHEMBL227315, SCHEMBL343437, ghl.PD_Mitscher_leg0.1205, SCHEMBL1274165, SCHEMBL4984672, SCHEMBL7877450, SCHEMBL8416113, SCHEMBL8802218, SCHEMBL8927551, CHEMBL3188826, SCHEMBL16702943, 1,3-CYCLOPENTADIENE [HSDB], Tox21_302134, AKOS025295445, AT31522, NCGC00255341-01, CAS-542-92-7, DB-013019, NS00006170, 1.3-cyclopentadiene pound Dimer form pound(c), Q424390, Q2209035, InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H, 54405-19-5
Theoretical properties:
molecular_formula: C5H6
molecular_weight: 66.10 g/mol
exact_mass: 66.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: MONOMERIC FORM HAS TERPENE ODOR IN VAPOR STATE
boiling_point: 107 °F at 760 mmHg (NIOSH, 2024)
melting_point: -121 °F (NIOSH, 2024)
density: 0.8 (NIOSH, 2024) - Less dense than water; will float
solubility: Insoluble (NIOSH, 2024)
flash_point: 77 °F (NIOSH, 2024)
vapor_pressure: 400 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Cyclopentadiene is a cycloalkadiene.
wikipedia: Cyclopentadiene is an organic compound with the formula C5H6. It is often abbreviated CpH because the cyclopentadienyl anion is abbreviated Cp−.
This colorless liquid has a strong and unpleasant odor. At room temperature, this cyclic diene dimerizes over the course of hours to give dicyclopentadiene via a Diels–Alder reaction. This dimer can be heated to induce thermal cracking and regenerate the monomer through a retro-Diels–Alder reaction 
The compound is mainly used for the production of cyclopentene and its derivatives. It is popularly used as a precursor to the cyclopentadienyl anion (Cp−), an important ligand in cyclopentadienyl complexes in organometallic chemistry.
Compound: cyclohexyl carbamic acid 3'-carbamoylbiphenyl-3-yl ester
SMILES: O=C(Oc1cc(-c2cc(C(=O)N)ccc2)ccc1)NC3CCCCC3
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Synonyms: cyclohexyl carbamic acid 3'-carbamoylbiphenyl-3-yl ester, RefChem:901194, 546141-08-6, URB597, URB-597, 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate, URB 597, FAAH Inhibitor II, [3-(3-carbamoylphenyl)phenyl] N-cyclohexylcarbamate, KDS-4103, C20H22N2O3, MFCD05863934, Org-231295, 3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate, URB597 (KDS-4103), PX47LB88FO, CHEMBL184238, 3'-Carbamoylbiphenyl-3-yl cyclohexylcarbamate, Carbamic acid, N-cyclohexyl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester, Cyclohexyl-carbamic acid 3'-carbamoyl-biphenyl-3-yl ester, 3'-(Aminocarbonyl)[1,1'-biphenyl]-3-yl N-cyclohexylcarbamate, SMR000524783, SR-01000342602, UNII-PX47LB88FO, 3'-(AMINOCARBONYL)(1,1'-BIPHENYL)-3-YL N-CYCLOHEXYLCARBAMATE, CARBAMIC ACID, N-CYCLOHEXYL-, 3'-(AMINOCARBONYL)(1,1'-BIPHENYL)-3-YL ESTER, CARBAMIC ACID, CYCLOHEXYL-, 3'-(AMINOCARBONYL)[1,1'-BIPHENYL]-3-YL ESTER, SCHEMBL93842, MLS001210199, MLS006012031, GTPL4339, orb1300530, SCHEMBL29371698, BDBM26739, DTXSID70203046, EX-A769, CHEBI:188061, ROFVXGGUISEHAM-UHFFFAOYSA-N, GLXC-06710, HMS2844K18, HMS3648C09, HMS3656B07, HMS3884N12, HMS6018P08, HB2365, s2631, ZINC01238258, AKOS000674060, CCG-207886, CS-0266, NCGC00165915-01, NCGC00165915-03, URB597, >=98% (HPLC), powder, AC-26873, AS-18410, BU140504, HY-10864, ST080941, DB-366359, NS00017274, SW219633-1, 3-Carbamoyl-Biphenyl-3-yl-Cyclohexylcarbamate, FAAH Inhibitor II - CAS 546141-08-6, 3-[3-(N-cyclohexylcarbamoyloxy)phenyl]benzamide, Q7865591, SR-01000342602-1, SR-01000342602-3, 3'-Carbamoyl[1,1'-biphenyl]-3-yl cyclohexylcarbamate, BRD-K92169341-001-10-4, BRD-K92169341-001-11-2, 3\'-Carbamoyl-[1,1\'-biphenyl]-3-yl cyclohexylcarbamate, 3'-(3-aminocarbonyl)[1,1'-biphenyl]-3-yl)-cyclohexylcarbamat, 3'-(aminocarbonyl)-[1,1'-biphenyl]-3-yl cyclohexylcarbamate, 3 inverted exclamation marka-(Aminocarbonyl)[1,1 inverted exclamation marka-biphenyl]-3-yl N-cyclohexylcarbamate
Theoretical properties:
molecular_formula: C20H22N2O3
molecular_weight: 338.4 g/mol
exact_mass: 338.16304257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 81.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: <0.4 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: URB597 is a member of biphenyls.
chembl: URB-597 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
Compound: TERT-BUTYL ACETATE
SMILES: O=C(OC(C)(C)C)C
InChIKey: WMOVHXAZOJBABW-UHFFFAOYSA-N
Synonyms: TERT-BUTYL ACETATE, 540-88-5, t-Butyl acetate, Acetic acid, 1,1-dimethylethyl ester, Texaco lead appreciator, Acetic acid, tert-butyl ester, 1,1-Dimethyl acetate, 76N22HKP3X, DTXSID1022055, NSC-59719, DTXCID702055, tert-Butyl ester of acetic acid, RefChem:188195, 208-760-7, tert-Butyl ethanoate, Acetic Acid tert-Butyl Ester, tert-butylacetate, tert butyl acetate, 1,1-dimethylethyl acetate, NSC 59719, tert.-Butyl acetate, MFCD00008807, TLA, CCRIS 8999, HSDB 835, t-BUTYLACETATE, Butyl acetate, tert-, Acetic acid 1,1-dimethylethyl ester, EINECS 208-760-7, BRN 1699506, UNII-76N22HKP3X, terbutyl acetate, tertbutyl acetate, tBuOAc, tert-BuOAc, Tert-buty acetate, t-BuOAc, tertiary butylacetate, tertiary butyl aceate, tertiary butyl acetate, tertiary-butyl acetate, Acetic acid t-butyl ester, T-Butyl Acetate (TBAC), EC 208-760-7, Acetic acid-tert-butyl ester, SCHEMBL26684, SCHEMBL65189, 4-02-00-00151 (Beilstein Handbook Reference), acetic acid tert.-butyl ester, CH3C(O)OC(CH3)3, SCHEMBL130566, tert-Butyl acetate, >=99%, SCHEMBL2410463, CHEMBL3186747, SCHEMBL29475676, TERT-BUTYL ACETATE [MI], WLN: 1X1&1&OV1, Acetic acid,1-dimethylethyl ester, TERT-BUTYL ACETATE [HSDB], NSC59719, Tox21_301308, MSK168368, AKOS009031236, FB02384, NCGC00255313-01, CAS-540-88-5, NS00005482, EN300-21693, F094033, Q285657, tert-Butyl acetate [UN1123]  [Flammable liquid], F8880-1277, InChI=1/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H
Theoretical properties:
molecular_formula: C6H12O2
molecular_weight: 116.16 g/mol
exact_mass: 116.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: Fruity odor
boiling_point: 208 °F at 760 mmHg (USCG, 1999)
density: 0.8665 at 68 °F 0.8593 at 25 °C (USCG, 1999) - Less dense than water; will float
solubility: Insoluble (NIOSH, 2024)
flash_point: 72 °F (NIOSH, 2024)
vapor_pressure: 47.0 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: n-Butyl acetate is an organic compound with the formula CH3CO2(CH2)3CH3. A colorless, flammable liquid, it is the ester derived from n-butanol and acetic acid. It is found in many types of fruit, where it imparts characteristic flavors and has a sweet smell of banana or apple. It is used as an industrial solvent.
The other three isomers (four, including stereoisomers) of butyl acetate are isobutyl acetate, tert-butyl acetate, and sec-butyl acetate (two enantiomers).
Compound: SEC-BUTYL ACETATE
SMILES: O=C(OC(CC)C)C
InChIKey: DCKVNWZUADLDEH-UHFFFAOYSA-N
Synonyms: SEC-BUTYL ACETATE, 105-46-4, dl-sec-Butyl acetate, 2-Butyl acetate, butan-2-yl acetate, 1-Methylpropyl acetate, Acetic acid, 1-methylpropyl ester, sec-Butyl ethanoate, 1-Methylpropyl ethanoate, Acetic acid, sec-butyl ester, Acetic acid secondary butyl ester, NSC 8034, HSDB 673, UNII-UVH2QII6CG, UVH2QII6CG, EINECS 203-300-1, BRN 1720689, 2-ACETOXYBUTANE, NSC-8034, UN1123, CH3COOCH(CH3)C2H5, SEC-BUTYL ACETATE [MI], DTXSID0047612, 4-02-00-00148 (Beilstein Handbook Reference), 1-METHYLPROPYL ETHANOATE [HSDB], SEC-BUTYL ACETATE DL-FORM [MI], secbutyl acetate, 2butyl acetate, sec-Butyl ester of acetic acid, 2Butanol acetate, secButyl ethanoate, 1Methylpropyl acetate, Polyvinyl acetic acid, 1Methylpropyl ethanoate, secButyl alcohol acetate, RefChem:182118, Acetic acid, 2butoxy ester, Acetic acid, secbutyl ester, Acetic acid, 2-butyl ester, DTXCID8027612, Acetic acid, 1methylpropyl ester, SEC-BUTYL ACETATE [INCI], SEC-BUTYL ACETATE DL-FORM, sec-Butyl acetate (ACGIH:OSHA), 2-BUTYL ACETATE, (+-)-, SEC-BUTYL ACETATE, (+-)-, Acetic acid, 1-methylpropyl ester (9CI), 203-300-1, 17696-64-9, DCKVNWZUADLDEH-UHFFFAOYSA-N, sec-Butyl alcohol acetate, 2-Butanol acetate, Acetic acid, 2-butoxy ester, Acetate de butyle secondaire, Acetic acid-sec-butyl ester, sec-?Butyl Acetate, MFCD00009328, Acetic Acid sec-Butyl Ester, Acetate de butyle secondaire [French], butyl ester, Butyl acetates, b-butyl acetate, 2-butyl-acetate, sec-Butyl acetate, 99%, SCHEMBL26183, SCHEMBL125408, SCHEMBL126712, SCHEMBL1360700, SCHEMBL2409806, SCHEMBL4740270, SCHEMBL8638550, NSC8034, WLN: 2Y1 & OV1, MSK157946, 2-BUTYL ACETATE, (+/-)-, AKOS015915371, SEC-BUTYL ACETATE, (+/-)-, MSK157946-100B, LS-13181, A0025, NS00020048, Butyl acetates [UN1123]  [Flammable liquid], Q421143, sec-Butyl acetate Solution in Acetone, 100ug/mL
Theoretical properties:
molecular_formula: C6H12O2
molecular_weight: 116.16 g/mol
exact_mass: 116.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: HAS FRUITY ODOR CHARACTERISTIC OF ACETATE ESTERS
boiling_point: 234 °F at 760 mmHg (USCG, 1999)
melting_point: -100 °F (USCG, 1999)
density: 0.872 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 0.8 % (NIOSH, 2024)
flash_point: 62 °F (USCG, 1999)
vapor_pressure: 51.7 mmHg (USCG, 1999)
Descriptions:
wikipedia: n-Butyl acetate is an organic compound with the formula CH3CO2(CH2)3CH3. A colorless, flammable liquid, it is the ester derived from n-butanol and acetic acid. It is found in many types of fruit, where it imparts characteristic flavors and has a sweet smell of banana or apple. It is used as an industrial solvent.
The other three isomers (four, including stereoisomers) of butyl acetate are isobutyl acetate, tert-butyl acetate, and sec-butyl acetate (two enantiomers).
Compound: SCHEMBL93995
SMILES: O=C1C(=CC2[C@]1(O)CC(=CC3[C@@]24O[C@@]5(O[C@@](C3O5)(C(=C)C)C[C@H]4C)Cc6ccccc6)COC(=O)Cc7cc(OC)c(O)cc7)C
InChIKey: DSDNAKHZNJAGHN-BWVJFJMLSA-N
Synonyms: SCHEMBL93995
Theoretical properties:
molecular_formula: C37H40O9
molecular_weight: 628.7 g/mol
exact_mass: 628.26723285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 9
heavy_atom_count: 46
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A heteropentacyclic compound found in <em>Euphorbia poissonii</em> with molecular formula C<small><sub>37</sub></small>H<small><sub>40</sub></small>O<small><sub>9</sub></small>. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1).
Compound: 4-Methylaminorex
SMILES: O1C(=NC(C1c2ccccc2)C)N
InChIKey: LJQBMYDFWFGESC-UHFFFAOYSA-N
Synonyms: 4-Methylaminorex, 3568-94-3, 2-Oxazoline, 2-amino-4-methyl-5-phenyl-, 4,5-dihydro-4-methyl-5-phenyl-2-oxazolamine, 7PK6VC94OU, DTXSID30860432, 2-Amino-4-methyl-5-phenyloxazoline, RefChem:99837, 4-methylaminorex, cis-(+,-)-, DTXCID70206653, U4euh, 2-Amino-4-methyl-5-phenyl-2-oxazoline, 4-Methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine, 4-methyl-5-phenyl-4,5-dihydrooxazol-2-amine, 4-Methyl Aminorex (1.0mg/ml in Acetonitrile), 2-Oxazolamine, 4,5-dihydro-4-methyl-5-phenyl-, NCGC00247671-01, 4,5-Dihydro-4-methyl-5-phenyl-2-oxazolamine; 2-Amino-4-methyl-5-phenyl-2-oxazoline; McN 822; 4-Methyl Aminorex, 2-Amino-4-methyl- 5-phenyloxazoline, UNII-7PK6VC94OU, 4-Methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine #, 4-MAR, 4-MAX, SCHEMBL10385231, LJQBMYDFWFGESC-UHFFFAOYSA-N, DB01447, PD008857, DB-216978, NS00014952, C22731, Q230007
Theoretical properties:
molecular_formula: C10H12N2O
molecular_weight: 176.21 g/mol
exact_mass: 176.094963011 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Methylaminorex (4-MAR, 4-MAX) is a stimulant drug of the 2-amino-5-aryloxazoline group that was first synthesized in 1960 by McNeil Laboratories. It is also known by its street name "U4Euh" ("Euphoria"). It is banned in many countries as a stimulant. 4-Methylaminorex has effects comparable to methamphetamine but with a longer duration.
SMILES: O[C@]1([C@@H]([C@@]2(C(C(CCC2)(C)C)CC1)C)CC/C=C(/CC[C@@H]3C(=C)CCCC3(C)C)\C)C
InChIKey: BIADSXOKHZFLSN-CQDHYIGWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale <em>Physeter catodon</em>.