Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017718

Phytochemical name: 1-Hexen-3-yl acetate

Synonymous chemical names:
1-hexen-3-yl acetate, hex-3-en-1-lyl acetate

External chemical identifiers:
CID:CID_118262, SureChEMBL:SCHEMBL2850328

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Chemical structure information

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

InChI:
InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3

InChIKey:
XCAHGFCKEWDQJK-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C)))C=C

Functional groups:
COC(C)=O, C=CC

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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: 1.995

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Chemical structure download