3-methoxy-4-methylbenzaldehyde

• ChemBase ID: 67357
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)c1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1C
• InChI: InChI=1S/C9H10O2/c1-7-3-4-8(6-10)5-9(7)11-2/h3-6H,1-2H3
• InChIKey: TVDHPUFLDYYBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-methylbenzaldehyde
• IUPAC Traditional name: 3-methoxy-4-methylbenzaldehyde
• Synonyms: 3-Methoxy-4-methylbenzaldehyde

Database IDs

• CAS Number: 24973-22-6
• MDL Number: MFCD04114050
• PubChem SID: 162033092
• PubChem CID: 4715095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0414982
• LogD (pH = 7.4): 2.0414982
• Log P: 2.0414982
• Molar Refractivity: 44.1464 cm^3
• Polarizability: 16.50193 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40.5-41.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%