3-(3-methoxyphenyl)propanal

• ChemBase ID: 807634
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)CCc1cc(ccc1)OC
• Canonical SMILES: O=CCCc1cccc(c1)OC
• InChI: InChI=1S/C10H12O2/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6-8H,3,5H2,1H3
• InChIKey: XPSGIRHXVDIZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)propanal
• IUPAC Traditional name: 3-(3-methoxyphenyl)propanal
• Synonyms: 3-(3-METHOXYPHENYL)PROPANAL

Database IDs

• CAS Number: 40138-66-7

CALCULATED PROPERTIES

• Acid pKa: 17.325178
• 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: 18.43926 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%