2-methoxy-5-methylbenzaldehyde

• ChemBase ID: 15448
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(c(ccc(c1)C)OC)C=O
• Canonical SMILES: O=Cc1cc(C)ccc1OC
• InChI: InChI=1S/C9H10O2/c1-7-3-4-9(11-2)8(5-7)6-10/h3-6H,1-2H3
• InChIKey: CJVIGQCGJUDKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methylbenzaldehyde
• IUPAC Traditional name: 2-methoxy-5-methylbenzaldehyde
• Synonyms: 2-Methoxy-5-methylbenzaldehyde

Database IDs

• CAS Number: 7083-19-4
• MDL Number: MFCD02261770
• PubChem SID: 160978755
• PubChem CID: 591398

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: 16.502457 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 82°C/1mm
• Density: 1.08
• Hydrophobicity(logP): 2.278

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%