Summary

IMPPAT Phytochemical identifier: IMPHY017531

Phytochemical name: 3-Methoxybenzyl acetate

Synonymous chemical names:
3-methoxybenzyl acetate

External chemical identifiers:
CID:586565, ZINC:ZINC000000400402, SureChEMBL:SCHEMBL3147684

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Chemical structure information

SMILES:
COc1cccc(c1)COC(=O)C

InChI:
InChI=1S/C10H12O3/c1-8(11)13-7-9-4-3-5-10(6-9)12-2/h3-6H,7H2,1-2H3

InChIKey:
AVTYLLXTBWFTSS-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)COC=O)C

Functional groups:
COC(C)=O, cOC

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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

ClassyFire Subclass: Benzyloxycarbonyls

NP-Likeness score: -0.062

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Chemical structure download