1-(pentamethylphenyl)ethan-1-one

• ChemBase ID: 80768
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)C
• Canonical SMILES: Cc1c(C)c(C(=O)C)c(c(c1C)C)C
• InChI: InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3
• InChIKey: CTTYWXDVWGKHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentamethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(pentamethylphenyl)ethanone
• Synonyms: 2′,3′,4′,5′,6′-Pentamethylacetophenone; 2',3',4',5',6'-Pentamethylacetophenone; 1-(2,3,4,5,6-pentamethylphenyl)ethan-1-one; 2′,3′,4′,5′,6′-五甲基苯乙酮; 2',3',4',5',6'-五甲基苯乙酮

Database IDs

• CAS Number: 2040-01-9
• EC Number: 218-033-6
• MDL Number: MFCD00014986
• Beilstein Number: 1867535
• PubChem SID: 24877978; 162067888
• PubChem CID: 74876

CALCULATED PROPERTIES

• Acid pKa: 16.476906
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.098
• LogD (pH = 7.4): 4.098
• Log P: 4.098
• Molar Refractivity: 61.6668 cm^3
• Polarizability: 22.9046 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.); 84-87°C

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: (CH3)5C6C(O)CH3

DETAILS

Sigma Aldrich - 533629

Packaging
5, 25 g in glass bottle