Summary

IMPPAT Phytochemical identifier: IMPHY014086

Phytochemical name: Butyl angelate

Synonymous chemical names:
butyl angelate

External chemical identifiers:
CID:5364789, ZINC:ZINC000020231080, SureChEMBL:SCHEMBL873334

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Chemical structure information

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

InChI:
InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5-

InChIKey:
RBGFLIOXJWFKKX-YVMONPNESA-N

DeepSMILES:
CCCCOC=O)/C=CC))/C

Functional groups:
C/C=C(/C)C(=O)OC

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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: 1.449

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Chemical structure download