Summary

IMPPAT Phytochemical identifier: IMPHY017184

Phytochemical name: 5-Methylhexyl 2-methylbutanoate

Synonymous chemical names:
isoheptyl 2-methylbutyrate

External chemical identifiers:
CID:18757719, SureChEMBL:SCHEMBL7218963

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Chemical structure information

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

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

InChIKey:
NSALWSUXLYVZBR-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCCCC)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: 0.703

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Chemical structure download