3-phenylbutanal

• ChemBase ID: 147712
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CC(CC=O)c1ccccc1
• Canonical SMILES: O=CCC(c1ccccc1)C
• InChI: InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
• InChIKey: MYHGOWDLVRDUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbutanal
• IUPAC Traditional name: 3-phenylbutanal
• Synonyms: 3-Phenylbutyraldehyde; 3-苯基丁醛

Database IDs

• CAS Number: 16251-77-7
• EC Number: 240-362-9
• MDL Number: MFCD00010698
• PubChem SID: 24857379; 162241897
• PubChem CID: 85979

CALCULATED PROPERTIES

• Acid pKa: 15.768355
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1839657
• LogD (pH = 7.4): 2.1839657
• Log P: 2.1839657
• Molar Refractivity: 45.5898 cm^3
• Polarizability: 17.785381 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94 °C/16 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.997 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5179(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CH(C6H5)CH2CHO

DETAILS

Sigma Aldrich - 289027

Packaging
5, 100 mL in glass bottle