4-(4-methylphenyl)but-3-en-2-one

• ChemBase ID: 144896
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: Cc1ccc(cc1)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C11H12O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-8H,1-2H3
• InChIKey: USXMUOFSQBSHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)but-3-en-2-one
• IUPAC Traditional name: 4-(4-methylphenyl)but-3-en-2-one
• Synonyms: 4-(p-Tolyl)-3-buten-2-one; 4-(对甲苯基)-3-丁烯-2-酮

Database IDs

• CAS Number: 3160-38-1
• MDL Number: MFCD00026243
• PubChem SID: 24848315; 162239108
• PubChem CID: 5463195

CALCULATED PROPERTIES

• Acid pKa: 19.680895
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9791331
• LogD (pH = 7.4): 2.9791331
• Log P: 2.9791331
• Molar Refractivity: 51.6522 cm^3
• Polarizability: 19.393927 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Compostion: (predominantly trans)
• Linear Formula: CH3C6H4CH=CHCOCH3

DETAILS

Sigma Aldrich - 137243

Packaging
5 g in glass bottle