Summary

IMPPAT Phytochemical identifier: IMPHY007975

Phytochemical name: 2-Hexanol butanoate

Synonymous chemical names:
hexan-2-yl butanoate

External chemical identifiers:
CID:243670, SureChEMBL:SCHEMBL10900230

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Chemical structure information

SMILES:
CCCCC(OC(=O)CCC)C

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

InChIKey:
LRUMZDICEGQZIB-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=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 diesters, Wax monoesters

NP-Likeness score: 0.599

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Chemical structure download