JAZL/ChemGist-CHON huggingface dataset:
Compound: Cannabinodiol
SMILES: Oc1c(c(O)cc(c1)CCCCC)-c2c(C(=C)C)ccc(c2)C
InChIKey: TWKHUZXSTKISQC-UHFFFAOYSA-N
Synonyms: Cannabinodiol, CBND, CNY5ZTN8E3, UNII-CNY5ZTN8E3, (1,1'-Biphenyl)-2,6-diol, 5'-methyl-2'-(1-methylethenyl)-4-pentyl-, 5'-Methyl-4-pentyl-2'-(prop-1-en-2-yl)-(1,1'-biphenyl)-2,6-diol, RefChem:31286, 39624-81-2, 2-(5-Methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol, Cannabinodiol (CBND) 100 microg/mL in Acetonitrile, Cannabinodiol (CBND) 1000 microg/mL in Acetonitrile, 5'-Methyl-2'-(1-methylethenyl)-4-pentyl-1,1'-biphenyl-2,6-diol, Cannabinodiol-d9, Cannabinodiol (CBND), SCHEMBL13214121, SCHEMBL29355843, DTXSID401045922, PBA62481, AKOS040758108, CS-0067665, NS00018623, 2,6-dihydroxy-6' -i-propenyl-3'-methyl-4-n-pentylbiphenyl, 2-(2-isopropenyl-5-methyl-phenyl)-5-pentyl-benzene-1,3-diol, [1,1'-Biphenyl]-2,6-diol, 5'-methyl-2'-(1-methylethenyl)-4-pentyl-; 5'-Methyl-2'-(1-methylethenyl)-4-pentyl[1,1'-biphenyl]-2,6-diol; Cannabinodiol; CBND; 2-(2-Isopropenyl-5-methyl-phenyl)-5-pentyl-benzene-1,3-diol
Theoretical properties:
molecular_formula: C21H26O2
molecular_weight: 310.4 g/mol
exact_mass: 310.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cannabinodiol (CBND), also known as cannabidinodiol, cannabinoid that is present in the plant Cannabis sativa at low concentrations. It is the fully aromatized derivative of cannabidiol (CBD) and can occur as a product of the photochemical conversion of cannabinol (CBN).
SMILES: O=C(O)CCCCCCCC1OC1C/C=C\CCCCC
InChIKey: FBUKMFOXMZRGRB-YFHOEESVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12<i>Z</i>-geoisomer).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3-(1-(cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide
SMILES: O=C(n1cnc(c1)-c2c[n+]([O-])ccc2)N(C3CCCCC3)C
InChIKey: DOWVMJFBDGWVML-UHFFFAOYSA-N
Synonyms: 3-(1-(cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide, RefChem:910865, 1233855-46-3, BIA 10-2474, BIA10-2474, BIA-10-2474, 1H-Imidazole-1-carboxamide, N-cyclohexyl-N-methyl-4-(1-oxido-3-pyridinyl)-, N-cyclohexyl-N-methyl-4-(1-oxidopyridin-1-ium-3-yl)imidazole-1-carboxamide, 5AP1ZW859M, CHEMBL4460898, BIA-102474-101, 1H-Imidazole-1-carboxamide,N-cyclohexyl-N-methyl-4-(1-oxido-3-pyridinyl)-, 3-{1-[cyclohexyl(methyl)carbamoyl]-1H-imidazol-4-yl}pyridin-1-ium-1-olate, N-Cyclohexyl-N-methyl-4-(1-oxido-3-pyridinyl)-1H-imidazole-1-carboxamide, example 362 [WO2010074588], UNII-5AP1ZW859M, SCHEMBL427970, GTPL9001, orb1304289, SCHEMBL29683887, DOWVMJFBDGWVML-UHFFFAOYSA-N, DTXSID901009325, GLXC-10647, EX-A2490, BDBM50505364, AKOS032953591, BIA-102474, CS-6218, compound 8 l [PubMed: 30113139], AC-35794, AS-73136, BB178814, DA-61658, HY-19740, C71921, Q22082929, N-Cyclohexyl-N-methyl-4-(1-oxo-1lambda~5~-pyridin-3-yl)-1H-imidazole-1-carboxamide
Theoretical properties:
molecular_formula: C16H20N4O2
molecular_weight: 300.36 g/mol
exact_mass: 300.15862589 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: BIA 10-2474 is an experimental fatty-acid amide hydrolase (FAAH) inhibitor developed by the Portuguese pharmaceutical company Bial-Portela & Ca. SA. It interacts with the human endocannabinoid system. The drug was in development for the treatment of a range of different medical conditions from anxiety disorder to Parkinson's disease, also for the treatment of chronic pain of multiple sclerosis, cancer, hypertension, or the treatment of obesity. A clinical trial with this drug was underway in Rennes, France, in January 2016, in which serious adverse events occurred affecting five participants, including the death of one man. The underlying mechanism that caused the acute neurotoxicity of this molecule remains unknown.
Compound: 293-59-4
SMILES: o1cccccccc1
InChIKey: JGTULGMLMBMIOP-UHFFFAOYSA-N
Synonyms: 293-59-4, oxonine, (2Z,4Z,6Z,8Z)-Oxonine, SCHEMBL498790, DTXSID30534843
Theoretical properties:
molecular_formula: C8H8O
molecular_weight: 120.15 g/mol
exact_mass: 120.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Human embryonic kidney 293 cells,  also often referred to as HEK 293, HEK-293, 293 cells, are an immortalised cell line derived from HEK cells isolated from a female fetus in the 1970s.
The HEK 293 cell line has been widely used in research for decades due to its reliable and fast growth and propensity for transfection. The cell line is used by the biotechnology industry to produce therapeutic proteins and viruses for gene therapy as well as safety testing for a vast array of chemicals.
Compound: ETHYL HEXANOATE
SMILES: O=C(OCC)CCCCC
InChIKey: SHZIWNPUGXLXDT-UHFFFAOYSA-N
Synonyms: ETHYL HEXANOATE, Ethyl caproate, 123-66-0, Hexanoic acid, ethyl ester, Hexanoic Acid Ethyl Ester, Ethyl hexoate, Ethyl hexanoate (caproate), FEMA No. 2439, DTXSID3021980, FLO6YR1SHT, NSC-8882, DTXCID301980, CHEBI:86055, RefChem:138945, 204-640-3, Capronic ether absolute, Ethyl n-hexanoate, Acetic acid, butyl-, ethyl ester, ethyl capronate, n-Caproic acid ethyl ester, NSC 8882, Ethyl ester of hexanoic acid, MFCD00009511, WE(2:0/6:0), CCRIS 6555, Caproic acid ethylester, UNII-FLO6YR1SHT, EINECS 204-640-3, Ethyl hexanoate (caproate) (natural), BRN 1701293, AI3-15347, Ethyl n-hexanoat, 2-Ethyl Hexanoate, ETHYLHEXANOATE, Hexanoic acid-ethyl ester, Ethyl butyl acetate (dot), Ethyl hexanoate, >=99%, ETHYL CAPROATE [MI], SCHEMBL37297, WLN: 5VO2, ETHYL HEXANOATE [FCC], SCHEMBL128587, SCHEMBL129526, SCHEMBL293604, SCHEMBL451966, ETHYL HEXANOATE [FHFI], SCHEMBL1619699, SCHEMBL8090304, SCHEMBL8915341, SCHEMBL9576803, SCHEMBL11106930, FEMA 2439, MSK6703, NSC8882, Tox21_301217, LMFA07010434, SBB060316, AKOS008947981, Ethyl hexanoate, >=98%, FCC, FG, HY-W019391, Caproic acid ethyl ester, Ethyl caproate, NCGC00255157-01, CAS-123-66-0, Ethyl hexanoate; Caproic acid ethyl ester, LS-13515, H0108, NS00004110, ST50823925, Ethyl hexanoate, analytical reference material, Ethyl hexanoate, natural, >=98%, FCC, FG, Ethyl hexanoate, SAJ special grade, >=99.0%, Q905406, Hexanoic acid-ethyl ester 10 microg/mL in Acetonitrile
Theoretical properties:
molecular_formula: C8H16O2
molecular_weight: 144.21 g/mol
exact_mass: 144.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 166.00 to 168.00 °C. @ 760.00 mm Hg
melting_point: -67.5 °C
density: 0.867-0.871
solubility: 0.629 mg/mL at 25 °C
vapor_pressure: 1.56 [mmHg]
Descriptions:
pubchem: Ethyl hexanoate is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.
chebi: A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.
wikipedia: Ethyl hexanoate is an organic compound with the formula C2H5O2C(CH2)6CH3.  A colorless oily liquid, is the ester resulting from the condensation of hexanoic acid and ethanol. It has fruity aroma similar to apple peel.  It is a flavor component of baijiu.
Compound: Indapyrophenidone
SMILES: O=C(c1cc2c(CCC2)cc1)C(N3CCCC3)c4ccccc4
InChIKey: JFDZZTSFBTYYDF-UHFFFAOYSA-N
Synonyms: Indapyrophenidone, M2S46BF87V, UNII-M2S46BF87V, Indanyl-alpha-phenyl-alpha-pvp, 1-(2,3-dihydro-1h-inden-5-yl)-2-phenyl-2-(pyrrolidin-1-yl)-ethanone, 2055940-97-9, Ethanone, 1-(2,3-dihydro-1H-inden-5-yl)-2-phenyl-2-(1-pyrrolidinyl)-, DTXSID601016266, 1-(2,3-dihydro-1H-inden-5-yl)-2-phenyl-2-(pyrrolidin-1-yl)ethan-1-one, INDANYL-.ALPHA.-PHENYL-.ALPHA.-PVP
Theoretical properties:
molecular_formula: C21H23NO
molecular_weight: 305.4 g/mol
exact_mass: 305.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Indapyrophenidone is a synthetic drug of the cathinone class that has been sold online as a designer drug.
The substance is the indanyl-α-phenyl analogue of the stimulant drug α-PVP; however, it is also structurally related to diarylethylamines such as fluorolintane and UWA-001. Its mechanism of action is unknown.
Compound: 5-Aminotetrazole
SMILES: n1n[nH]c(n1)N
InChIKey: ULRPISSMEBPJLN-UHFFFAOYSA-N
Synonyms: 5-Aminotetrazole, 4418-61-5, 5-AMINO-1H-TETRAZOLE, Aminotetrazole, Tetrazol-5-ylamine, 1H-Tetrazole, 5-amino-, 5-Amino tetrazole, NSC-3004, 28JR5LD42T, DTXSID7052103, RefChem:532063, DTXCID9030670, 224-581-7, 1H-Tetrazol-5-amine, 2H-Tetrazol-5-amine, 5-Amino-1,2,3,4-tetrazole, 5378-49-4, 1H-1,2,3,4-TETRAZOL-5-AMINE, NSC 3004, 5-amino-tetrazole, Tetrazole, 5-amino-, MFCD00005248, 1H-TETRAZOL-5-YLAMINE, 2H-1,2,3,4-TETRAZOL-5-AMINE, 1H-1,2,3,4-tetraazole-5-ylamine, 76720-24-6, 5-Amino-2H-tetrazole, EINECS 224-581-7, CH3N5, amino tetrazole, iminotetrazoline, AI3-23021, 5-Tetrazolamine, 5 -aminotetrazole, Thiolite HAT 1, 1H-5aminotetrazole, 5-amino-1h-tetrazol, 5Amino-1H-tetrazole, tetrazolium-5-aminide, 5-amino-1h tetrazole, 1H-tetrazole-5-amine, 2H-tetrazol-5-ylamine, 2-tetrazolium-5-aminide, 5-amino-1 H-tetrazole, 5-Aminotetrazole, 97%, SCHEMBL545, UNII-28JR5LD42T, SCHEMBL26644, 5-Amino-1,3,4-tetrazole, SCHEMBL362533, orb3022821, SCHEMBL2441076, SCHEMBL2443756, SCHEMBL3116651, CHEMBL4469714, 5-amino-1, 2,3,4-tetrazole, NSC3004, 1,2,3,4-Tetrazole, 5-amino-, 1H-1,2,3,4-tetraazol-5-amine, BBL012169, SBB004398, STL163513, AKOS000291380, AT27119, DZ-6003, FA46406, ST070929, DB-000389, A0427, EU-0000391, NS00019987, EN300-33999, F494201, Q25323820, Z1250100717
Theoretical properties:
molecular_formula: CH3N5
molecular_weight: 85.07 g/mol
exact_mass: 85.03884512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 80.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Aminotetrazole is an organic compound with the formula HN4CNH2.  It is a white solid that can be obtained both in anhydrous and hydrated forms. 
The molecule is planar.  The hydrogen bonding pattern in the hydrate supports the assignment of NH being adjacent to carbon in the ring.
Compound: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate
SMILES: O=C(OC1CC2N(C)C(C1)CC2)C
InChIKey: MDIDMOWWLBGYPG-UHFFFAOYSA-N
Synonyms: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate, (8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) Acetate, RefChem:1050734, Acetylpseudotropine, Tropine acetate, 3423-26-5, CHEMBL193341, CHEBI:31167, 3423-27-6, 8-Azabicyclo[3.2.1]octan-3-ol,8-methyl-acetate(ester),exo-, C12453, 3,6-acetoxytropane, 8-methyl-8-azabicyclo[3.2.1]octan-3-yl acetate, orb1991712, SCHEMBL7304637, 8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, acetate (ester), endo-, MDIDMOWWLBGYPG-UHFFFAOYSA-N, 8-Azabicyclo(3.2.1)octan-3-ol, 8-methylacetate (ester), exo-, DAA42327, BDBM50475460, AKOS034258021, FS-6680, Q27114187
Theoretical properties:
molecular_formula: C10H17NO2
molecular_weight: 183.25 g/mol
exact_mass: 183.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acetylpseudotropine is a tropane alkaloid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Quinuclidinyl benzilate (QNB) (IUPAC name 1-azabicyclo[2.2.2]octan-3-yl hydroxy(diphenyl)acetate; US Army code EA-2277; NATO code BZ; Soviet code Substance 78) is an odorless and bitter-tasting military-grade incapacitating agent. It impairs muscle movement and causes delirium and hallucinations to the point of helplessness.
BZ was first synthesized by the Swiss pharmaceutical company Hoffman-LaRoche in 1951, which unsuccessfully tried to develop it into a treatment for gastrointestinal disease. Within a few years, the United States Army took it up as part of its chemical weapons program. Allegations have been made that the U.S. army used it in the Vietnam War. The army denies this; in 1969 it officially banned the compound due to its "wide range of variability of effects, long onset time, and inefficiency of existing munitions." There have also been numerous, unproven allegations of its use in Syria, Bosnia and Russia.
SMILES: O[C@@H]1CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C=C/C2=C(C[C@H](O)CC2(C)C)C)\C)/C)/C)/C)C(C1)(C)C)C
InChIKey: JKQXZKUSFCKOGQ-SYPDEAQOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carotenol that is β,β-carotene carrying two hydroxy substituents at positions 3 and 3' (the 3<i>R</i>,3'<i>S</i>-diastereomer). It is rarely found in diet and is believed to be formed at the macula by metabolic transformations of ingested carotenoids.
Compound: 4-Methoxybutyrfentanyl
SMILES: O=C(N(c1ccc(OC)cc1)C2CCN(CCc3ccccc3)CC2)CCC
InChIKey: FNVSEQCPMXWQKG-UHFFFAOYSA-N
Synonyms: 4-Methoxybutyrfentanyl, 4-Meo-butyrfentanyl, Para-methoxybutyryl fentanyl, p-Meo-bf, 4-MeO-BF, 2088842-68-4, Y72Z69R7K3, 4-methoxybutyrylfentanyl, N-(4-Methoxyphenyl)-N-(1-phenethyl-4-piperidyl)butanamide, N-(4-Methoxyphenyl)-N-(1-phenethylpiperidin-4-yl)butyramide, DTXSID401036781, RefChem:858588, DTXCID901520870, UNII-Y72Z69R7K3, N-4-Methoxy-N-butyryl Fentanyl, 4-OMe-butyrfentanyl, p-methoxybutyrfentanyl, p-methoxybutyryl fentanyl, p-methoxy butyryl fentanyl, para-methoxy Butyryl fentanyl, para-methoxy-Butyryl fentanyl, SCHEMBL18623769, CHEBI:183351, NID84268, 4-Meo-BF (4-Methoxybutyrfentanyl), 4-Methoxybutyrylfentanyl hydrochloride, PD044161, NS00017203, 4-Methoxy-butyryl Fentanyl; 4-MeO-butyryl Fentanyl;, Q25323837, S900007350, N-(4-methoxyphenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]butanamide, N-(4-methoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
Theoretical properties:
molecular_formula: C24H32N2O2
molecular_weight: 380.5 g/mol
exact_mass: 380.246378268 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 28
topological_polar_surface_area: 32.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-methoxybutyrfentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-4-amine with butanoic acid. It is a synthetic analogue of fentanyl. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a monomethoxybenzene, a member of piperidines, a monocarboxylic acid amide and a tertiary amino compound.
chebi: A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of <em>N</em>-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-4-amine with butanoic acid. It is a synthetic analogue of fentanyl.
wikipedia: 4-Methoxybutyrfentanyl (also known as 4-MeO-BF) is an opioid analgesic that is an analog of butyrfentanyl and has been sold online as a designer drug.
Compound: Pentazine
SMILES: n1nncnn1
InChIKey: ALAGDBVXZZADSN-UHFFFAOYSA-N
Synonyms: Pentazine, 290-97-1, DTXSID50183195, RefChem:171479, DTXCID60105686, SCHEMBL5737, SCHEMBL206450, Q22674436
Theoretical properties:
molecular_formula: CHN5
molecular_weight: 83.05 g/mol
exact_mass: 83.02319505 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 64.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentazine is a hypothetical chemical compound that consists of a six-membered aromatic ring containing five nitrogen atoms with the molecular formula CHN5.  The name pentazine is used in the nomenclature of derivatives of this compound.
Pentazine is predicted to be unstable and to decompose into hydrogen cyanide (HCN) and nitrogen (N2). The activation energy required is predicted to be around 20 kJ/mol.
Compound: Phenethyl acetate
SMILES: O=C(OCCc1ccccc1)C
InChIKey: MDHYEMXUFSJLGV-UHFFFAOYSA-N
Synonyms: Phenethyl acetate, 2-Phenylethyl acetate, 103-45-7, 2-Phenethyl acetate, Benzylcarbinyl acetate, Acetic acid, 2-phenylethyl ester, beta-Phenylethyl acetate, Acetic acid, phenethyl ester, FEMA No. 2857, DTXSID7044506, NSC-71927, 67733846OW, DTXCID5024506, CHEBI:31988, RefChem:860579, 203-113-5, Acetic Acid Phenethyl Ester, Phenylethyl acetate, Phenethyl alcohol, acetate, phenethylacetate, Ethanol, 2-phenyl-, acetate, beta-Phenethyl acetate, NSC 71927, Acetic acid beta-phenylethyl ester, .beta.-Phenethyl acetate, MFCD00008720, .beta.-Phenylethyl acetate, Phenylethyl acetate-.beta., Phenethyl acetate (natural), Acetic Acid 2-Phenylethyl Ester, 2-Phenyl ethyl acetate, EINECS 203-113-5, BRN 0638179, AI3-03878, phenythyl acetate, FEMA 2857, UNII-67733846OW, 2-phenylethyl ester, beta -phenethyl acetate, Phenylethyl acetate-beta, beta -phenylethyl acetate, EC 203-113-5, 2-Phenethyl acetate, 99%, NCIOpen2_000347, WLN: 1VO2R, .beta.-Phenylethanol acetate, 2-Phenylethyl acetate, 9CI, SCHEMBL111422, orb1984119, SCHEMBL3247823, SCHEMBL3364047, SCHEMBL3834966, SCHEMBL5775345, SCHEMBL5775772, SCHEMBL5776915, SCHEMBL8509205, SCHEMBL9456497, PHENETHYL ACETATE [FCC], CHEMBL3184025, PHENETHYL ACETATE [FHFI], Acetic acid beta -phenylethyl ester, NSC71927, Tox21_301027, Acetic acid .beta.-phenylethyl ester, MSK014014, SBB061194, Phenethyl acetate, analytical standard, AKOS005207039, FP39720, MSK014014-100A, Phenethyl acetate, >=98%, FCC, FG, NCGC00248260-01, NCGC00254929-01, AC-18657, BS-42314, CAS-103-45-7, A0692, CS-0154998, NS00006759, ST50405467, Phenethyl acetate, natural, >=98%, FCC, FG, F240740, Q6856299, Phenethyl acetate Solution in Acetonitrile, 100ug/mL, Phenethyl acetate;Acetic acid, 2-phenylethyl ester;FEMA No. 2857, InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H
Theoretical properties:
molecular_formula: C10H12O2
molecular_weight: 164.20 g/mol
exact_mass: 164.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 238.00 to 239.00 °C. @ 760.00 mm Hg
melting_point: -31.1 °C
density: 1.030-1.034
solubility: Insoluble in water; soluble in oils, propylene glycol
Descriptions:
pubchem: Phenethyl acetate is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-phenylethanol.
chebi: The acetate ester of 2-phenylethanol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenethyl acetate is an organic compound with the chemical formula CH3COOCH2CH2C6H5. It is a colorless liquid with rose and honey odor. It is the ester resulting from the condensation of acetic acid and phenethyl alcohol. Like many esters, it is found in a range of fruits and biological products. It is a colorless liquid with a rose and honey scent and a raspberry-like taste.
Compound: DELTA-NONALACTONE
SMILES: O=C1OC(CCC1)CCCC
InChIKey: PXRBWNLUQYZAAX-UHFFFAOYSA-N
Synonyms: DELTA-NONALACTONE, 3301-94-8, 6-Butyltetrahydro-2H-pyran-2-one, 2H-Pyran-2-one, 6-butyltetrahydro-, 5-Nonanolide, delta-Nonanolactone, 5-Nonalactone, 5-Hydroxynonanoic acid, lactone, Hydroxynonanoic acid delta-lactone, .delta.-Nonalactone, 5-Butyl-delta-valerolactone, 5-Hydroxynonanoic acid delta-lactone, delta-Butyl-delta-valerolactone, FEMA No. 3356, UNII-DMB99B4WCF, DMB99B4WCF, delta-Hydroxypelargonic acid lactone, 5-Butyl-5-hydroxypentanoic acid lactone, Nonanoic acid, 5-hydroxy-, delta-lactone, EINECS 221-974-5, .DELTA.-NONANOLACTONE, AI3-36027, DELTA-NONALACTONE [FCC], FEMA 3356, DTXSID70863149, (RS)-.DELTA.-NONALACTONE, 6-Butyltetrahydro-2H-pyran-2-one, 9CI, .DELTA.-BUTYL-.DELTA.-VALEROLACTONE, NONANOIC ACID, 5-HYDROXY-, LACTONE, 5-HYDROXYNONANOIC ACID .DELTA.-LACTONE, HYDROXYNONANOIC ACID .DELTA.-LACTONE [FHFI], NONANOIC ACID, 5-HYDROXY-, .DELTA.-LACTONE, beta-Nonalactone, Nona-1,5-lactone, RefChem:131683, 5-Butyl-I'-valerolactone, Laquo deltaraquo-nonanolide, (RS)-DELTA-NONALACTONE, (+-)-DELTA-NONALACTONE, DTXCID40811814, PXRBWNLUQYZAAX-UHFFFAOYSA-N, 6-butyloxan-2-one, MFCD00036500, Nonan-1,5-olide, .delta.-Butylvalerolactone, 2H-Pyran-2-one, tetrahydro-6-butyl, 5-Hydroxynonanoic acid lactone, beta -nonalactone, .delta. Nonalactone, delta-Pelargonolactone, laquo deltaRaquo -nonanolide, 6-butyltetrahydropyran-2-one, SCHEMBL918003, orb1680063, CHEBI:171747, (+/-)-DELTA-NONALACTONE, delta-Nonalactone, 98%, FCC, FG, MSK161866, 6-Butyltetrahydro-2H-pyran-2-one #, AKOS015914962, CS-W018000, delta-Nonalactone, natural, 98%, FG, HY-W017284, SB46699, SB46732, MSK161866-1000B, 6-butyl-3H-4,5,6-trihydropyran-2-one, AS-62019, DA-59375, SY050146, N0424, NS00013033, ST50824578, D91705, delta-Nonalactone;5-n-Butyl-delta-valerolactone, delta-Nonalactone Solution in Acetone, 1000ug/mL, F546222, Q25323843
Theoretical properties:
molecular_formula: C9H16O2
molecular_weight: 156.22 g/mol
exact_mass: 156.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.994-0.999
solubility: 1 ml in 1 ml 95% alcohol (in ethanol)
Descriptions:
pubchem: 6-Butyltetrahydro-2H-pyran-2-one is a delta-lactone.
wikipedia: δ-Nonalactone is a chemical compound found in bourbon whiskey.