Summary

IMPPAT Phytochemical identifier: IMPHY017673

Phytochemical name: M-Tolyl acetate

Synonymous chemical names:
m-cresol acetate

External chemical identifiers:
CID:67406, ChEMBL:CHEMBL447986, ChEBI:134772, ZINC:ZINC000004284473, FDASRS:73UDH1DF0R, SureChEMBL:SCHEMBL280618, MolPort-003-921-370

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Chemical structure information

SMILES:
CC(=O)Oc1cccc(c1)C

InChI:
InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3

InChIKey:
OTGAHJPFNKQGAE-UHFFFAOYSA-N

DeepSMILES:
CC=O)Occcccc6)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: Benzenoids

ClassyFire Class: Phenol esters

NP-Likeness score: -0.49

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Chemical structure download