Summary

IMPPAT Phytochemical identifier: IMPHY017445

Phytochemical name: (4-Formylphenyl)methyl acetate

Synonymous chemical names:
4-formylbenzyl acetate

External chemical identifiers:
CID:539585, SureChEMBL:SCHEMBL3082528

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Chemical structure information

SMILES:
O=Cc1ccc(cc1)COC(=O)C

InChI:
InChI=1S/C10H10O3/c1-8(12)13-7-10-4-2-9(6-11)3-5-10/h2-6H,7H2,1H3

InChIKey:
JWHGCTVSBCLLCJ-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))COC=O)C

Functional groups:
COC(C)=O, cC=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

ClassyFire Subclass: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.485

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Chemical structure download