Summary

IMPPAT Phytochemical identifier: IMPHY017615

Phytochemical name: Butyl 3-methylhexanoate

Synonymous chemical names:
butyl 3-methylhexanoate

External chemical identifiers:
CID:6429068, SureChEMBL:SCHEMBL1881321

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Chemical structure information

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

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

InChIKey:
GTKBJPASOLCDLM-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCCCC)))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: 0.469

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Chemical structure download