2,2-dimethyl-1-(thiophen-2-yl)propan-1-one

• ChemBase ID: 81140
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: s1c(ccc1)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)c1cccs1
• InChI: InChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
• InChIKey: PMUOKYKJIKZPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-(thiophen-2-yl)propan-1-one
• Synonyms: 2-Pivaloylthiophene; 2,2-dimethyl-1-(2-thienyl)propan-1-one; 2-(Trimethylacetyl)thiophene; 2-(三甲基乙酰基)噻吩

Database IDs

• CAS Number: 20409-48-7
• MDL Number: MFCD00051668
• Beilstein Number: 116243
• PubChem SID: 162068259
• PubChem CID: 2776976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2433112
• LogD (pH = 7.4): 3.2433112
• Log P: 3.2433112
• Molar Refractivity: 47.0531 cm^3
• Polarizability: 18.252775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116 °C/14 mmHg; 114-116°C/14mm
• Flash Point: 208.4 °F; 98 °C; 99°C(210°F)
• Density: 1.07; 1.070 g/mL at 25 °C
• Refractive Index: 1.5350; n20/D 1.536

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 24/25; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H12OS

DETAILS

Sigma Aldrich - 680354

Packaging
5, 25 g in glass bottle