Summary

IMPPAT Phytochemical identifier: IMPHY016150

Phytochemical name: Octyl isovalerate

Synonymous chemical names:
1-octyl isovalerate, octyl isovalerate

External chemical identifiers:
CID:228769, ZINC:ZINC000001584039, FDASRS:TR83HG1KKX, SureChEMBL:SCHEMBL872735

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Chemical structure information

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

InChI:
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3

InChIKey:
FUBGRVHGQADOJI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=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 alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.38

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Chemical structure download