Summary

IMPPAT Phytochemical identifier: IMPHY008397

Phytochemical name: Methyl heptanoate

Synonymous chemical names:
methyl heptanoate, methyl ester of heptanoic acid, methyl heptanoate

External chemical identifiers:
CID:7826, ChEBI:88620, ZINC:ZINC000002041110, FDASRS:1J543V5703, SureChEMBL:SCHEMBL124702, MolPort-003-926-591

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Chemical structure information

SMILES:
CCCCCCC(=O)OC

InChI:
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

InChIKey:
XNCNNDVCAUWAIT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)OC

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: 0.482

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Chemical structure download