CAS 4497-40-9 3-(3,4-Dimethoxyphenyl)-2-propenal (HCID 107557)

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Basic information

CAS: 4497-40-9
Standard SMILES: COc1ccc(C=CC=O)cc1OC
InChIKey: KNUFNLWDGZQKKJ-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol

Overview

3-(3,4-dimethoxyphenyl)prop-2-enal has been reported in Clausena vestita, Helicteres angustifolia, and other organisms with data available.

Names & identifiers

Preferred name: 3-(3,4-Dimethoxyphenyl)-2-propenal
IUPAC: 3-(3,4-dimethoxyphenyl)prop-2-enal
English name: 3,4-Dimethoxybenzenepropenal
Molecular formula: C11H12O3
Molecular weight: 192.21

Names & synonyms

3-(3,4-Dimethoxyphenyl)-2-propenalSCHEMBL165525SCHEMBL3000359SCHEMBL27887135KNUFNLWDGZQKKJ-UHFFFAOYSA-NAKOS017514612MethylconiferylaldehydeConiferaldehyde methyl ether3,4-Dimethoxybenzenepropenal3,4-dimethoxy-cinnamaldehyde3-(3,4-Dimethoxyphenyl)propenal3,4-Dimethoxybenzeneacrylaldehyde

Show more names

2-Propenal, 3-(3,4-dimethoxyphenyl)-

Database identifiers

CAS: 4497-40-9
PubChem CID: 107557

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 201

Physicochemical properties

Melting point: 82 · 82-83 °C
Boiling point: 140 °C · 140 °C(Press: 0.1 Torr)
Density: 1.093 · 1.093±0.06 g/cm3(Predicted)
LogP: 1.95 · 1.950 (est)

Chemistry & industry

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Additional notes · 1 item

DefinitionChEBI: 3,4-dimethoxy cinnamaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It is functionally related to an (E)-cinnamaldehyde.