2,3-dimethoxy-5-methylbenzaldehyde

• ChemBase ID: 806823
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(c(cc(c1)C)OC)OC)C=O
• Canonical SMILES: COc1c(OC)cc(cc1C=O)C
• InChI: InChI=1S/C10H12O3/c1-7-4-8(6-11)10(13-3)9(5-7)12-2/h4-6H,1-3H3
• InChIKey: WTKPYPQAAVDBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-5-methylbenzaldehyde
• IUPAC Traditional name: 2,3-dimethoxy-5-methylbenzaldehyde
• Synonyms: 2,3-DIMETHOXY-5-METHYLBENZALDEHYDE

Database IDs

• CAS Number: 5701-86-0

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: 19.030561 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%