1-[4-(propan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 85660
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=C(c1ccc(cc1)C(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
• InChIKey: PDLCCNYKIIUWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: P-isopropylacetophenone
• Synonyms: 4'-Isopropylacetophenone; 4'-Isopropylacetophenone; 4-异丙基苯乙酮

Database IDs

• CAS Number: 645-13-6
• EC Number: 211-433-1
• MDL Number: MFCD00048297
• Beilstein Number: 2205694
• PubChem SID: 162072776
• PubChem CID: 12578

CALCULATED PROPERTIES

• Acid pKa: 16.216015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7759025
• LogD (pH = 7.4): 2.7759025
• Log P: 2.7759025
• Molar Refractivity: 50.6516 cm^3
• Polarizability: 19.529812 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/10mm; 238°C
• Density: 0.97; 0.970
• Refractive Index: 1.5230

Safety Information

• Storage Warning: Flammable/Irritant
• TSCA Listed: 是

Product Information

• Purity: 98%