2-methoxy-3,5-dimethylbenzaldehyde

• ChemBase ID: 50102
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(c(cc(c1)C)C)OC)C=O
• Canonical SMILES: O=Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C10H12O2/c1-7-4-8(2)10(12-3)9(5-7)6-11/h4-6H,1-3H3
• InChIKey: BAFJEFNETRXGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 2-methoxy-3,5-dimethylbenzaldehyde
• Synonyms: 2-Methoxy-3,5-dimethylbenzaldehyde

Database IDs

• CAS Number: 16313-77-2
• MDL Number: MFCD06247962
• PubChem SID: 162054865
• PubChem CID: 4770430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5549197
• LogD (pH = 7.4): 2.5549197
• Log P: 2.5549197
• Molar Refractivity: 49.1876 cm^3
• Polarizability: 18.267979 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false