3-(2-methoxyphenyl)propanal

• ChemBase ID: 807633
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)CCc1c(cccc1)OC
• Canonical SMILES: O=CCCc1ccccc1OC
• InChI: InChI=1S/C10H12O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7-8H,4,6H2,1H3
• InChIKey: FIMNMFRUQUMXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)propanal
• IUPAC Traditional name: 3-(2-methoxyphenyl)propanal
• Synonyms: 3-(2-METHOXY-PHENYL)-PROPIONALDEHYDE

Database IDs

• CAS Number: 33538-83-9

CALCULATED PROPERTIES

• Acid pKa: 17.042048
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7392752
• LogD (pH = 7.4): 1.7392752
• Log P: 1.7392752
• Molar Refractivity: 47.5044 cm^3
• Polarizability: 18.439388 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%