Summary

IMPPAT Phytochemical identifier: IMPHY008772

Phytochemical name: Propyl butyrate

Synonymous chemical names:
propyl butanoate, propyl butyrate

External chemical identifiers:
CID:7770, ChEBI:89719, ZINC:ZINC000002041123, FDASRS:CW590750SQ, SureChEMBL:SCHEMBL125157

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Chemical structure information

SMILES:
CCCOC(=O)CCC

InChI:
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

InChIKey:
HUAZGNHGCJGYNP-UHFFFAOYSA-N

DeepSMILES:
CCCOC=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: 0.016

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Chemical structure download