Summary

IMPPAT Phytochemical identifier: IMPHY015526

Phytochemical name: Butyl hexanoate

Synonymous chemical names:
butyl hexanoate, butyl-hexanoate, butylhexanoate

External chemical identifiers:
CID:12294, ChEBI:89561, ZINC:ZINC000001672954, FDASRS:EBK588Q27T, SureChEMBL:SCHEMBL48779, MolPort-003-959-971

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Chemical structure information

SMILES:
CCCCCC(=O)OCCCC

InChI:
InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

InChIKey:
RPRPDTXKGSIXMD-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCCC

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: 0.187

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Chemical structure download