Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007523

Phytochemical name: Pentyl phenylacetate

Synonymous chemical names:
amyl phenylacetate

External chemical identifiers:
CID:CID_98492, ZINC:ZINC000001677806, FDASRS:7ET3LE4BID, SureChEMBL:SCHEMBL539127, MolPort-001-833-051

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Chemical structure information

SMILES:
CCCCCOC(=O)Cc1ccccc1

InChI:
InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

InChIKey:
LRVLBFSVAFUOGO-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)Ccccccc6

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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.212

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Chemical structure download