Summary

IMPPAT Phytochemical identifier: IMPHY015911

Phytochemical name: Propyl 2-methylbutyrate

Synonymous chemical names:
propyl 2-methylbutanoate, propyl2-methylbutyrate

External chemical identifiers:
CID:162239, SureChEMBL:SCHEMBL805650, MolPort-006-127-554

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Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3

InChIKey:
TZFQMSDUSOTCJC-UHFFFAOYSA-N

DeepSMILES:
CCCOC=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: 0.41

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Chemical structure download