Summary

IMPPAT Phytochemical identifier: IMPHY013775

Phytochemical name: Methyl butyrate

Synonymous chemical names:
mcthyl butanoate, methyl butanoate, methyl butyrate, methylbutyrate

External chemical identifiers:
CID:12180, ChEMBL:CHEMBL15859, ChEBI:88806, ZINC:ZINC000000404765, FDASRS:CGX598508O, SureChEMBL:SCHEMBL13685, MolPort-003-927-474

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Chemical structure information

SMILES:
CCCC(=O)OC

InChI:
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

InChIKey:
UUIQMZJEGPQKFD-UHFFFAOYSA-N

DeepSMILES:
CCCC=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: 0.383

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Chemical structure download