Summary

IMPPAT Phytochemical identifier: IMPHY016689

Phytochemical name: Hexyl phenylacetate

Synonymous chemical names:
hexyl phenylacetate

External chemical identifiers:
CID:221691, ZINC:ZINC000001874360, FDASRS:9OMY0L6TTU, SureChEMBL:SCHEMBL872994

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Chemical structure information

SMILES:
CCCCCCOC(=O)Cc1ccccc1

InChI:
InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

InChIKey:
MTAHGWGAEGVCLS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=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: -0.132

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Chemical structure download