Summary

IMPPAT Phytochemical identifier: IMPHY016546

Phytochemical name: Butyl 2-methylbutyrate

Synonymous chemical names:
butyl 2-methylbutanouate

External chemical identifiers:
CID:61812, ChEMBL:CHEMBL3186269, ChEBI:88964, FDASRS:W313K2V7PG, SureChEMBL:SCHEMBL310458, MolPort-003-938-516

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Chemical structure information

SMILES:
CCCCOC(=O)C(CC)C

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

InChIKey:
OTKQNSSMCDLVQV-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCC))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: 0.519

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Chemical structure download