1-(2,3,5,6-tetramethylphenyl)ethan-1-one

• ChemBase ID: 58381
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1(cc(c(c(c1C)C(=O)C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1C)C(=O)C)C
• InChI: InChI=1S/C12H16O/c1-7-6-8(2)10(4)12(9(7)3)11(5)13/h6H,1-5H3
• InChIKey: JCNRSGPJXDRATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetramethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3,5,6-tetramethylphenyl)ethanone
• Synonyms: 1-(2,3,5,6-Tetramethylphenyl)ethanone; 2,3,5,6-TETRAMETHYLACETOPHENONE; 2',3',5',6'-Tetramethylacetophenone; 2',3',5',6'-四甲基苯乙酮

Database IDs

• CAS Number: 2142-79-2
• MDL Number: MFCD00014987
• Beilstein Number: 2087755
• PubChem SID: 162063144
• PubChem CID: 252692

CALCULATED PROPERTIES

• Acid pKa: 16.341055
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.584579
• LogD (pH = 7.4): 3.584579
• Log P: 3.584579
• Molar Refractivity: 56.6256 cm^3
• Polarizability: 21.138594 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C

Safety Information

• Storage Warning: IRRITANT
• Safety Statements: 22-24/25
• TSCA Listed: false; 否

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05225870

MP Biomedicals Rare Chemical collection