Summary

IMPPAT Phytochemical identifier: IMPHY015277

Phytochemical name: 2-Methylbutyl isovalerate

Synonymous chemical names:
(syn_isovaleric acid,2-methylbutyl ester), 2-methylbutyl 3-methylbutyrate(= 2-methylbutyl isovalerate), 2-methylbutyl isovalerate

External chemical identifiers:
CID:62445, ChEMBL:CHEMBL3182254, FDASRS:7G5TZ5034W, SureChEMBL:SCHEMBL574287

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Chemical structure information

SMILES:
CCC(COC(=O)CC(C)C)C

InChI:
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3

InChIKey:
CYGPPWVXOWCHJB-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCC)C))))))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: 0.648

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Chemical structure download