4,5-dimethoxy-2-methylbenzaldehyde

• ChemBase ID: 15449
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(cc(c(cc1C)OC)OC)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1OC)C
• InChI: InChI=1S/C10H12O3/c1-7-4-9(12-2)10(13-3)5-8(7)6-11/h4-6H,1-3H3
• InChIKey: RMIZEUOAFVZZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-methylbenzaldehyde
• IUPAC Traditional name: 4,5-dimethoxy-2-methylbenzaldehyde
• Synonyms: 4,5-Dimethoxy-2-methylbenzaldehyde

Database IDs

• MDL Number: MFCD00094433
• PubChem SID: 160978756
• PubChem CID: 82141

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: 19.028831 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.949

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%