Summary

IMPPAT Phytochemical identifier: IMPHY011687

Phytochemical name: trans-3-Hexenyl acetate

Synonymous chemical names:
(3e)-hexenyl acetate, 3-hexenyl acetate

External chemical identifiers:
CID:5352557, ZINC:ZINC000002038539, FDASRS:E556G2EOZD, SureChEMBL:SCHEMBL316945

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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-SNAWJCMRSA-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