Summary

IMPPAT Phytochemical identifier: IMPHY008864

Phytochemical name: 4-Methylpentyl 4-methylpentanoate

Synonymous chemical names:
isohexylisocaproate

External chemical identifiers:
CID:88168807, ZINC:ZINC000142041431, FDASRS:CI3RHY3QTP, SureChEMBL:SCHEMBL7591037

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Chemical structure information

SMILES:
CC(CCCOC(=O)CCC(C)C)C

InChI:
InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3

InChIKey:
BQOKYGYERMXUDU-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)CCCC)C)))))))))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: 0.372

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Chemical structure download