Summary

IMPPAT Phytochemical identifier: IMPHY017309

Phytochemical name: Pentyl 3-phenylpropanoate

Synonymous chemical names:
n-pentyl 3-phenylpropanoate

External chemical identifiers:
CID:520040, SureChEMBL:SCHEMBL19920977

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Chemical structure information

SMILES:
CCCCCOC(=O)CCc1ccccc1

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

InChIKey:
ZCOWYOGEJLZCOM-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)CCcccccc6

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: 0.001

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Chemical structure download