Summary

IMPPAT Phytochemical identifier: IMPHY005382

Phytochemical name: 2-Methylbutyl butyrate

Synonymous chemical names:
2-methylbutyl butyrate, 2-methylbutyl-butyrate

External chemical identifiers:
CID:162627, ChEBI:156490, SureChEMBL:SCHEMBL985280

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Chemical structure information

SMILES:
CCCC(=O)OCC(CC)C

InChI:
InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3

InChIKey:
MBZKQDXXFMITAC-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCC))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: 0.606

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Chemical structure download