3-(4-methoxyphenyl)propanal

• ChemBase ID: 142862
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: COc1ccc(cc1)CCC=O
• Canonical SMILES: COc1ccc(cc1)CCC=O
• InChI: InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3
• InChIKey: ZOXCMZXXNOSBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)propanal
• IUPAC Traditional name: 3-(4-methoxyphenyl)propanal
• Synonyms: 3-(4-Methoxyphenyl)propionaldehyde; 3-(4-METHOXYPHENYL)PROPANAL; 3-(4-甲氧基苯基)丙醛

Database IDs

• CAS Number: 20401-88-1
• MDL Number: MFCD00673205
• PubChem SID: 162237088
• PubChem CID: 11126607

CALCULATED PROPERTIES

• Acid pKa: 17.580864
• 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: 18.439238 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.037 g/mL at 25 °C
• Refractive Index: n20/D 1.529

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 715778

Packaging
1 g in glass bottle