Summary

IMPPAT Phytochemical identifier: IMPHY016791

Phytochemical name: Octyl valerate

Synonymous chemical names:
octyl valerate

External chemical identifiers:
CID:79545, ZINC:ZINC000001584009, SureChEMBL:SCHEMBL523278

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)CCCC

InChI:
InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3

InChIKey:
OUYCCOBIJYUMAK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)CCCC

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: 0.191

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Chemical structure download