Summary

IMPPAT Phytochemical identifier: IMPHY005390

Phytochemical name: 1-Octen-3-yl acetate

Synonymous chemical names:
1-oct-en-3yl acetate, 1-octen 3-yl acetate, 1-octen-2-yl acetate, 1-octen-3 yl acetate, 1-octen-3-ol acetate, 1-octen-3-yl acetate, 1-octen-3-yl-acetate, 1-octen-3ylacetate, 1-octyl-3-yl-acetate, oct-1-en-3-yl acetate, oct-1-en-3-yl-acetate, octen-3 -yl acetate, octen-3-ylacetate

External chemical identifiers:
CID:17121, FDASRS:2PZ32LCA02, SureChEMBL:SCHEMBL111270, MolPort-003-960-143

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Chemical structure information

SMILES:
CCCCCC(OC(=O)C)C=C

InChI:
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3

InChIKey:
DOJDQRFOTHOBEK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)C)))C=C

Functional groups:
C=CC, 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 acyls

NP-Likeness score: 1.843

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Chemical structure download