Summary

IMPPAT Phytochemical identifier: IMPHY016677

Phytochemical name: Heptyl butyrate

Synonymous chemical names:
heptyl butyrate

External chemical identifiers:
CID:62592, ChEMBL:CHEMBL3186512, ZINC:ZINC000001849834, FDASRS:6YF38H29F1, SureChEMBL:SCHEMBL128168

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Chemical structure information

SMILES:
CCCCCCCOC(=O)CCC

InChI:
InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3

InChIKey:
JPQHLIYIQARLQM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CCC

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: 0.33

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Chemical structure download