Summary

IMPPAT Phytochemical identifier: IMPHY009889

Phytochemical name: Hexyl isovalerate

Synonymous chemical names:
hexyl 3-methylbutanoate, hexyl isopentanoate, hexyl isovalerate

External chemical identifiers:
CID:61455, ZINC:ZINC000001850757, FDASRS:5FJ2M7YCY6, SureChEMBL:SCHEMBL573930

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Chemical structure information

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

InChI:
InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3

InChIKey:
RSDDTPVXLMVLQE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCC)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: 0.438

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Chemical structure download