Summary

IMPPAT Phytochemical identifier: IMPHY015756

Phytochemical name: Isobutyl octanoate

Synonymous chemical names:
isobutyl octanoate

External chemical identifiers:
CID:79582, ZINC:ZINC000001608724, FDASRS:6GT8657GUF, SureChEMBL:SCHEMBL332921

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Chemical structure information

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

InChI:
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChIKey:
CFQRBRGFNFRMBD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=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: 0.256

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Chemical structure download