2,4-dimethoxy-6-methylbenzaldehyde

• ChemBase ID: 79571
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=Cc1c(cc(cc1OC)OC)C
• Canonical SMILES: COc1cc(OC)cc(c1C=O)C
• InChI: InChI=1S/C10H12O3/c1-7-4-8(12-2)5-10(13-3)9(7)6-11/h4-6H,1-3H3
• InChIKey: RTRFTGJNWSOWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-methylbenzaldehyde
• IUPAC Traditional name: 2,4-dimethoxy-6-methylbenzaldehyde
• Synonyms: 3,5-Dimethoxy-2-formyltoluene; 2,4-Dimethoxy-6-methylbenzaldehyde; 4,6-Dimethoxy-o-tolualdehyde; 2,4-Dimethoxy-6-methylbenzaldehyde; 4,6-二甲氧基-邻甲苯甲醛; 2,4-二甲氧基-6-甲基苯甲醛

Database IDs

• CAS Number: 7149-90-8
• MDL Number: MFCD00033851
• PubChem SID: 24884940; 162044334
• PubChem CID: 251691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.883827
• LogD (pH = 7.4): 1.883827
• Log P: 1.883827
• Molar Refractivity: 50.6096 cm^3
• Polarizability: 19.02983 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C; 65-69°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12O3

DETAILS

Sigma Aldrich - 667749

Packaging
5 g in glass bottle