2,2-dimethyl-1-phenylpropan-1-one

• ChemBase ID: 87794
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=C(c1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: OECPUBRNDKXFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-phenylpropan-1-one
• IUPAC Traditional name: 2,2-dimethylpropiophenone
• Synonyms: 2,2-Dimethylpropiophenone; 2,2,2-Trimethylacetophenone; tert-Butyl phenyl ketone; Pivalophenone; 2,2-Dimethylpropiophenone; 2,2-Dimethyl-1-phenylpropan-1-one; 2,2-Dimethylpropiophenone; 2,2,2-三甲基苯乙酮; 三甲基苯乙酮; 叔丁基苯基酮; 2,2-二甲基苯丙酮

Database IDs

• CAS Number: 938-16-9
• EC Number: 213-338-0
• MDL Number: MFCD00008844
• Beilstein Number: 1906460
• PubChem SID: 162074834; 24856959
• PubChem CID: 70308

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3304298
• LogD (pH = 7.4): 3.3304298
• Log P: 3.3304298
• Molar Refractivity: 50.1632 cm^3
• Polarizability: 19.6112 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219-222 °C(lit.); 219-222°C; 219-222°C
• Flash Point: 188.6 °F; 87 °C; 87°C; 87°C(188°F)
• Density: 0.97; 0.97 g/mL at 25 °C(lit.); 0.970
• Refractive Index: 1.508; 1.5084; n20/D 1.508(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5COC(CH3)3

DETAILS

Sigma Aldrich - 280925

Packaging
1, 5 g in glass bottle