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3-Hexenylacetate

PubChem CID: 5363388

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Compound Synonyms cis-3-Hexenyl acetate, 3681-71-8, (Z)-3-HEXENYL ACETATE, 3-Hexenylacetate, (Z)-Hex-3-enyl acetate, [(Z)-hex-3-enyl] acetate, 3-Hexen-1-ol, acetate, (Z)-, (3Z)-3-Hexenyl acetate, cis-3-Hexen-1-yl acetate, cis-3-Hexenol acetate, cis-3-Hexenyl ethanoate, (3Z)-hex-3-en-1-yl acetate, 3-Hexenyl acetate, cis-, 3Z-hexenyl acetate, 3-Hexenyl acetate, (Z)-, 3-Hexen-1-ol, acetate, (3Z)-, FEMA No. 3171, (Z)-3-hexenol acetate, 3-hexenyl acetate, EINECS 222-960-1, 6INA6GC5I6, cis-3-Hexen-1-yl acetate (natural), (Z)-3-Hexen-1-ol acetate, BRN 1721854, (Z)-hex-3-en-1-yl acetate, DTXSID0041484, Acetic acid cis-3-hexenyl ester, AI3-34392, 3(Z)-Hexenyl acetate, cis-hex-3-enyl acetate, 3-Hexenol acetate, cis, Hex-3(Z)-enyl acetate, cis-3-Hexenyl-1-Acetate, Z-Hex-3-en-1-yl acetate, cis-3-Hexen-1-ol, acetate, (Z)-3-Hexen-1-yl, acetate, DTXCID8021484, CHEBI:61316, EC 222-960-1, 3-02-00-00287 (Beilstein Handbook Reference), 3-HEXENYL ACETATE, (3Z)-, CIS 3 HEXENYL ACETATE NATURAL, 3-Hexen-1-ol, 1-acetate, (3Z)-, 3-hexen-1-yl acetate, 1708-82-3, UNII-6INA6GC5I6, (3Z)-C-3-Hexenyl acetate, (Z)-3-hexen-1-yl acetate, MFCD00036563, z3HAC, cis 3-Hexenyl acetate, fema 3171, (cis)-3-Hexenyl acetate, (3Z)-hex-3-enyl acetate, Acetate(Z)-3-Hexen-1-ol, (3Z)-3-Hexenyl acetate #, SCHEMBL113309, Acetate(3Z)-3-Hexen-1-ol, (3Z)-3-Hexen-1-ol acetate, cis-3-Hexenyl acetate, natural, CHEMBL2251454, 1-Acetate(3Z)-3-Hexen-1-ol, Tox21_302290, LMFA07010181, AKOS025405270, (Z)-3-HEXENYL ACETATE [FCC], NCGC00255643-01, CAS-3681-71-8, CIS-3-HEXEN-1-YL ACETATE [FHFI], cis-3-Hexenyl acetate, analytical standard, DB-254247, A0888, NS00008923, cis-3-Hexenyl acetate, natural, >=95%, FG, C19757, D88345, Q1368869, cis-3-Hexenyl acetate, >=98%, stabilized, FCC, FG
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CC/C=CCCOC=O)C
Heavy Atom Count 10.0
Classyfire Class Carboxylic acids and derivatives
Description Present in green tea and fruit volatiles. Flavouring component. cis-3-Hexenyl acetate is found in many foods, some of which are skunk currant, spirulina, dill, and green vegetables.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 116.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(Z)-hex-3-enyl] acetate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 1.9
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C8H14O2
Prediction Swissadme 0.0
Inchi Key NPFVOOAXDOBMCE-PLNGDYQASA-N
Silicos It Class Soluble
Fcsp3 0.625
Logs -2.226
Rotatable Bond Count 5.0
Logd 1.296
Synonyms (3Z)-3-Hexenyl acetate, (3Z)-hex-3-en-1-yl acetate, (3Z)-Hex-3-en-1-yl acetic acid, (Z)-3-hexen-1-ol acetate, (Z)-3-Hexen-1-yl acetate, (Z)-3-Hexen-1-yl acetic acid, (Z)-3-Hexen-1-yl, acetate, (Z)-3-hexenol acetate, (Z)-3-Hexenol acetic acid, (Z)-3-hexenyl acetate, (Z)-3-Hexenyl acetic acid, (Z)-Hex-3-enyl acetate, (Z)-Hex-3-enyl acetic acid, 1-Acetate(3Z)-3-hexen-1-ol, 3-Hexen-1-ol, 1-acetate, (3Z)-, 3-Hexen-1-ol, acetate, (3Z)-, 3-Hexen-1-ol, acetate, (Z)-, 3-Hexenol acetate, cis, 3-Hexenyl acetate, (Z)-, 3-Hexenyl acetate, cis-, 3(Z)-hexenyl acetate, 3Z-Hexenyl acetate, 3Z-Hexenyl acetic acid, Acetate(3Z)-3-hexen-1-ol, Acetate(Z)-3-hexen-1-ol, Acetic acid cis-3-hexenyl ester, cis-3-Hexen-1-ol, acetate, cis-3-hexen-1-yl acetate, cis-3-Hexen-1-yl acetic acid, cis-3-Hexenol acetate, cis-3-Hexenyl ethanoate, cis-3-Hexenyl ethanoic acid, cis-3-Hexenyl acetate, cis-3-Hexenyl acetic acid, cis-3-Hexenyl ethanoate, cis-3-Hexenyl-1-Acetate, cis-hex-3-enyl acetate, FEMA 3171, Hex-3(Z)-enyl acetate, Z-hex-3-en-1-yl acetate, (Z)-3-Hexenol acetate, (Z)-3-Hexenyl acetate, cis-3-Hexen-1-yl acetate, (3Z)-Hex-3-en-1-yl acetate, cis-3-Hexenyl ethanoic acid, (Z)-3-Hexen-1-ol acetate, 3(Z)-Hexenyl acetate, cis-3-Hexenyl-1-acetate, cis-Hex-3-enyl acetate, Z-Hex-3-en-1-yl acetate, 3-Hexenylacetate, 3-Hexenyl acetate, (3Z)-Hexen-1-yl acetate, (Z)-Hex-3-en-1-yl acetate, 3Z-Hexen-1-ol acetate, cis-3-Hexen-1-ol acetate, cis-Hex-3-en-1-yl acetate, (z)-%hexenyl acetate, (z)-3-hexenyl acetate, (z)-3-hexenyl-acetate, (z)-3-hexenylacetate, (z)-hex-3-enyl acetate, (z)-hex-3-enyl acetate, (z)3-hexenyl acetate, 3-hexenyl acetate (z), cis-3-hexenyl acetate, cis-3-hexenyl-acetate, cis-hex-3-en-1-yl acetate, cis-hex-3-enyl acetate, cis-hex-3-enyl-acetate, cis-hex-3-enylacetate, cis-hexenyl-1-acetate
Substituent Name Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups C/C=CC, COC(C)=O
Compound Name 3-Hexenylacetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 142.099
Formal Charge 0.0
Monoisotopic Mass 142.099
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 142.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.5823276
Inchi InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
Smiles CC/C=C\CCOC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Carboxylic acid esters
Np Classifier Superclass Fatty esters

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