Summary

IMPPAT Phytochemical identifier: IMPHY012903

Phytochemical name: 2-Methylbutyl angelate

Synonymous chemical names:
2-methylbutyl angelate, 2-metylbutyl angelate

External chemical identifiers:
CID:6427119, SureChEMBL:SCHEMBL10605319

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Chemical structure information

SMILES:
CCC(COC(=O)/C(=CC)/C)C

InChI:
InChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h6,8H,5,7H2,1-4H3/b9-6-

InChIKey:
DEJJNOHKWLTTKE-TWGQIWQCSA-N

DeepSMILES:
CCCCOC=O)/C=CC))/C)))))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: 1.725

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Chemical structure download