Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004748

Phytochemical name: Isobutyl hexanoate

Synonymous chemical names:
isobutyl hexanoate, Isobutyl hexanoate, isobutyl hexanoate, 2-methylpropyl hexanoate

External chemical identifiers:
CID:CID_7775, ChEBI:CHEBI:87421, ZINC:ZINC000002041122, FDASRS:2A3X4W9GZ0, SureChEMBL:SCHEMBL129293, MolPort-003-959-972

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Chemical structure information

SMILES:
CCCCCC(=O)OCC(C)C

InChI:
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

InChIKey:
UXUPPWPIGVTVQI-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCC)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: 0.209

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Chemical structure download