Summary

IMPPAT Phytochemical identifier: IMPHY005939

Phytochemical name: cis-3-Hexenyl 2-methylbutanoate

Synonymous chemical names:
(z)-3-hexenyl-2-methyl butyrate, (z)-3-hexyl 2-methylbutanoate, cis-3-hexenyl 2-methylbutanoate, cis-3-hexenyl 2-methylbutyrate

External chemical identifiers:
CID:5365069, ChEBI:172040, FDASRS:N181NM2UXZ, SureChEMBL:SCHEMBL309638, MolPort-006-130-066

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Chemical structure information

SMILES:
CC/C=CCCOC(=O)C(CC)C

InChI:
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-

InChIKey:
JKKGTSUICJWEKB-SREVYHEPSA-N

DeepSMILES:
CC/C=CCCOC=O)CCC))C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.436

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Chemical structure download