3,4-Dimethoxybenzeneacetaldehyde
Basic information
- CAS
5703-21-9- Standard SMILES
COc1ccc(CC=O)cc1OC- InChIKey
RIVVYJWUHXMGSK-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- 3,4-Dimethoxybenzeneacetaldehyde
- IUPAC
- 2-(3,4-dimethoxyphenyl)acetaldehyde
- English name
- (3,4-dimethoxyphenyl)acetaldehyde
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
2-(3,4-dimethoxyphenyl)acetaldehyde(3,4-Dimethoxyphenyl)acetaldehyde3,4-dimethoxybenzeneacetaldehydeHomoveratric aldehydeEINECS 227-189-4UNII-CS521IRB51CS521IRB51Benzeneacetaldehyde, 3,4-dimethoxy-DTXSID10205640ACETALDEHYDE, (3,4-DIMETHOXYPHENYL)-RefChem:91174DTXCID40128131
Show more names
Dopamine Impurity 81HomoveratrylaldehydeDopamine Impurity 77Selumetinib Impurity 9
5703-21-9MFCD022617493,4-dimethoxyphenylacetaldehydeHomovanillin methyl etherverapamil impurities957SCHEMBL557409SCHEMBL9111003.4-dimethoxyphenylacetaldehyde
Database identifiers
- CAS
5703-21-9- PubChem CID
- 79781
- DTXSID
DTXSID10205640- UNII
- CS521IRB51
- EC Number
- 227-189-4
- Nikkaji
- J61.275H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Boiling point
- 273.02 °C · 273.02°C (rough estimate)
- Density
- 1.148 · 1.1480
- refractive index
- 1.5426 · 1.5426 (estimate)
- FDA UNII
- 521 IRB51 · CS521IRB51
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2A (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-(3,4-dimethoxyphenyl)acetaldehyde is a known human metabolite of Norverapamil, dexverapamil, Verapamil, and arverapamil.
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Related reactions
3 records
Compound notes
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