Summary

IMPPAT Phytochemical identifier: IMPHY013986

Phytochemical name: Heptyl 2-methylbutyrate

Synonymous chemical names:
heptyl 2-methylbutanoate, heptyl 2-methylbutyrate, heptyl-2-methylbutyrate

External chemical identifiers:
CID:546235, SureChEMBL:SCHEMBL309381

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Chemical structure information

SMILES:
CCCCCCCOC(=O)C(CC)C

InChI:
InChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3

InChIKey:
CSFWIAGTSVOEOD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CCC))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: 0.59

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Chemical structure download