Summary

IMPPAT Phytochemical identifier: IMPHY017613

Phytochemical name: 2-Methylbutyl 3-phenylpropanoate

Synonymous chemical names:
2-methylbutyl 3-phenylpropanoate

External chemical identifiers:
CID:6429045, SureChEMBL:SCHEMBL19024791

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Chemical structure information

SMILES:
CCC(COC(=O)CCc1ccccc1)C

InChI:
InChI=1S/C14H20O2/c1-3-12(2)11-16-14(15)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3

InChIKey:
VZQROVHKJNZZDN-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCcccccc6)))))))))))C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 0.206

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Chemical structure download