1-(4-tert-butyl-2,6-dimethylphenyl)ethan-1-one

• ChemBase ID: 140014
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: Cc1cc(cc(c1C(=O)C)C)C(C)(C)C
• Canonical SMILES: CC(=O)c1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3
• InChIKey: JNHLHPMTMTYLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butyl-2,6-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
• Synonyms: 4′-tert-Butyl-2′,6′-dimethylacetophenone; 4′-叔丁基-2′,6′-二甲基乙酰苯

Database IDs

• CAS Number: 2040-10-0
• EC Number: 218-037-8
• MDL Number: MFCD00026301
• PubChem SID: 24868633; 162234259
• PubChem CID: 74879

CALCULATED PROPERTIES

• Acid pKa: 16.411036
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1027923
• LogD (pH = 7.4): 4.1027923
• Log P: 4.1027923
• Molar Refractivity: 65.2091 cm^3
• Polarizability: 24.90944 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.)
• Boiling Point: 150 °C/20 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC6H2(CH3)2COCH3

DETAILS

Sigma Aldrich - 451495

Packaging
1, 5 g in glass bottle