Summary

IMPPAT Phytochemical identifier: IMPHY015736

Phytochemical name: Hexyl 4-methylpentanoate

Synonymous chemical names:
hexyl isohexanoate

External chemical identifiers:
CID:530286, SureChEMBL:SCHEMBL9151467

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Chemical structure information

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

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

InChIKey:
SGFIFPRTWTUJDX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCCC)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: 0.323

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Chemical structure download