Summary

IMPPAT Phytochemical identifier: IMPHY016236

Phytochemical name: Hexanoic acid, 1-methylhexyl ester

Synonymous chemical names:
2-heptyl hexanoate

External chemical identifiers:
CID:97881, FDASRS:8KIQ67GW3S, SureChEMBL:SCHEMBL9958885

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Chemical structure information

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

InChI:
InChI=1S/C13H26O2/c1-4-6-8-10-12(3)15-13(14)11-9-7-5-2/h12H,4-11H2,1-3H3

InChIKey:
PPQPRIGCIRJGJH-UHFFFAOYSA-N

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

Functional groups:
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: 0.582

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Chemical structure download