Summary

IMPPAT Phytochemical identifier: IMPHY002939

Phytochemical name: Ethyl 2-methylbutyrate

Synonymous chemical names:
ethyl 2-methyl butyrate, ethyl 2-methylbutanoate, ethyl 2-methylbutyrate, ethyl 2-methylbutyrate*

External chemical identifiers:
CID:24020, ChEBI:88452, FDASRS:L1T4AB29DS, SureChEMBL:SCHEMBL118486, MolPort-001-788-266

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Chemical structure information

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

InChI:
InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3

InChIKey:
HCRBXQFHJMCTLF-UHFFFAOYSA-N

DeepSMILES:
CCOC=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: 0.404

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Chemical structure download