1-(4-methylphenyl)propan-1-one

• ChemBase ID: 123376
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C(=O)(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: PATYHUUYADUHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: 4'-methylpropiophenone
• Synonyms: 1-(p-tolyl)propan-1-one; 4′-Methylpropiophenone; 4'-Methylpropiophenone; 4′-甲基苯丙酮; 4'-甲基苯丙酮

Database IDs

• CAS Number: 5337-93-9
• EC Number: 226-267-5
• MDL Number: MFCD00009312
• Beilstein Number: 2042137
• PubChem SID: 24873986; 162217729
• PubChem CID: 21429

CALCULATED PROPERTIES

• Acid pKa: 16.82776
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7448506
• LogD (pH = 7.4): 2.7448506
• Log P: 2.7448506
• Molar Refractivity: 46.1289 cm^3
• Polarizability: 17.685062 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7°C
• Boiling Point: 238-239 °C(lit.); 238-239°C
• Flash Point: 108°C(226°F); 109 °C; 228.2 °F
• Density: 0.991; 0.993 g/mL at 25 °C(lit.)
• Refractive Index: 1.5280; n20/D 1.528(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%; 94%; 98%
• Grade: technical grade
• Linear Formula: CH3C6H4COC2H5

DETAILS

Sigma Aldrich - 517925

Other Notes
Remainder 3′-methylpropiophenone
Packaging
100 mL in glass bottle