Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001464

Phytochemical name: cis-3-Hexenyl acetate

Synonymous chemical names:
(z)3-hexenyl acetate, 3-hexenyl acetate (z), cis-3-hexenyl acetate, cis-hex-3-enyl acetate, (z)-hex-3-enyl acetate, (z)-hex-3-enyl acetate, cis-3-Hexenyl acetate, cis-hex-3-en-1-yl acetate, (z)-3-hexenyl-acetate, cis-3-hexenyl-acetate, (z)-%hexenyl acetate, cis-hex-3-enylacetate, cis-hexenyl-1-acetate, (Z)-3-hexenylacetate, cis-hex-3-enyl-acetate, (Z)-3-hexenyl acetate

External chemical identifiers:
CID:CID_5363388, ChEMBL:CHEMBL2251454, ChEBI:CHEBI:61316, ZINC:ZINC000005225119, FDASRS:6INA6GC5I6, SureChEMBL:SCHEMBL113309, MolPort-003-960-074

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Chemical structure information

SMILES:
CC/C=C\CCOC(=O)C

InChI:
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-

InChIKey:
NPFVOOAXDOBMCE-PLNGDYQASA-N

DeepSMILES:
CC/C=C\CCOC=O)C

Functional groups:
C/C=C\C, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.788

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Chemical structure download