Summary

IMPPAT Phytochemical identifier: IMPHY016993

Phytochemical name: Ethyl 4-methylpentanoate

Synonymous chemical names:
ethyl isocaproate

External chemical identifiers:
CID:117477, ChEBI:89445, ZINC:ZINC000002584406, FDASRS:DZX6U00Q87, SureChEMBL:SCHEMBL103981, MolPort-003-937-386

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Chemical structure information

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

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

InChIKey:
OFQRUTMGVBMTFQ-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCCC)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: 0.036

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Chemical structure download