Summary

IMPPAT Phytochemical identifier: IMPHY017185

Phytochemical name: 6-Methylheptyl 2-methylbutanoate

Synonymous chemical names:
isooctyl 2-methylbutyrate

External chemical identifiers:
CID:18757741, SureChEMBL:SCHEMBL7224119

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Chemical structure information

SMILES:
CCC(C(=O)OCCCCCC(C)C)C

InChI:
InChI=1S/C13H26O2/c1-5-12(4)13(14)15-10-8-6-7-9-11(2)3/h11-12H,5-10H2,1-4H3

InChIKey:
YNYPOSLGRAFYEW-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCCCCC)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: 0.727

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Chemical structure download