Summary

IMPPAT Phytochemical identifier: IMPHY007154

Phytochemical name: Isobutyl valerate

Synonymous chemical names:
isobutyl valerate

External chemical identifiers:
CID:66356, ZINC:ZINC000002015839, FDASRS:9N1Y3169HV, SureChEMBL:SCHEMBL127789, MolPort-006-119-689

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Chemical structure information

SMILES:
CCCCC(=O)OCC(C)C

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

InChIKey:
ADNADZOSMJDVIS-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OCCC)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: 0.053

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Chemical structure download