Summary

IMPPAT Phytochemical identifier: IMPHY005987

Phytochemical name: 5-Hexenyl acetate

Synonymous chemical names:
5-hexenyl acetate

External chemical identifiers:
CID:537536, ZINC:ZINC000002528274, SureChEMBL:SCHEMBL649480

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Chemical structure information

SMILES:
C=CCCCCOC(=O)C

InChI:
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3

InChIKey:
MPLWNENKBSBMFN-UHFFFAOYSA-N

DeepSMILES:
C=CCCCCOC=O)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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.285

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Chemical structure download