4-ethoxy-2-methylbenzaldehyde

• ChemBase ID: 15441
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(ccc(c1)OCC)C=O)C
• Canonical SMILES: CCOc1ccc(c(c1)C)C=O
• InChI: InChI=1S/C10H12O2/c1-3-12-10-5-4-9(7-11)8(2)6-10/h4-7H,3H2,1-2H3
• InChIKey: LGYXARHGMQFGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-methylbenzaldehyde
• IUPAC Traditional name: 4-ethoxy-2-methylbenzaldehyde
• Synonyms: 4-Ethoxy-2-methylbenzaldehyde

Database IDs

• CAS Number: 89763-51-9
• MDL Number: MFCD06247360
• PubChem SID: 160978748
• PubChem CID: 13209701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3983061
• LogD (pH = 7.4): 2.3983061
• Log P: 2.3983061
• Molar Refractivity: 48.895 cm^3
• Polarizability: 18.343203 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false