4-methoxy-3,5-dimethylbenzaldehyde

• ChemBase ID: 15438
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(cc(cc1C)C=O)C)OC
• Canonical SMILES: COc1c(C)cc(cc1C)C=O
• InChI: InChI=1S/C10H12O2/c1-7-4-9(6-11)5-8(2)10(7)12-3/h4-6H,1-3H3
• InChIKey: SNIGEINPLSDHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-methoxy-3,5-dimethylbenzaldehyde
• Synonyms: 4-Methoxy-3,5-dimethylbenzaldehyde

Database IDs

• CAS Number: 39250-90-3
• MDL Number: MFCD02261755
• PubChem SID: 160978745
• PubChem CID: 2758573

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: 18.26698 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.777

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%