2,3-dimethylbutane-2,3-diol

• ChemBase ID: 128988
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(C)(O)C(C)(C)O
• Canonical SMILES: CC(C(O)(C)C)(O)C
• InChI: InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3
• InChIKey: IVDFJHOHABJVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbutane-2,3-diol
• IUPAC Traditional name: pinacol
• Synonyms: tetramethylethylene glycol; 1,1,2,2-tetramethylethylene glycol; pinacone; Pinacol; 2,3-Dimethyl-2,3-butanediol; Pinacol; 2,3-Dimethylbutane-2,3-diol; 2,3-二甲基-2,3-丁二醇; 四甲基乙二醇; 频哪醇; 频哪醇, 无水

Database IDs

• CAS Number: 76-09-5
• EC Number: 200-933-5
• MDL Number: MFCD00004462
• Beilstein Number: 1340501
• Merck Index: 147439
• PubChem SID: 24853219; 162223290; 24887556
• PubChem CID: 6425
• Chemspider ID: 21109330
• Wikipedia Title: Pinacol

CALCULATED PROPERTIES

• Acid pKa: 13.829744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1856243
• LogD (pH = 7.4): 0.18562414
• Log P: 0.1856243
• Molar Refractivity: 32.6676 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ? g/100 ml (?°C) in water
• Apperance: White solid
• Melting Point: 38-42 °C; 40-43 °C(lit.); 40–43 °C; 42-45°C
• Boiling Point: 171-172 °C/739 mmHg(lit.); 171-172°C; 171–173 °C (444–445 K)
• Flash Point: 170.6 °F; 77 °C; 77 °C; 77°C(170°F)
• Density: solid

Safety Information

• Storage Warning: Hygroscopic
• RTECS: EK1720000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 11-38; 36/38; 38
• Safety Statements: 26-37; 37; S24 S25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315; H315-H319-H303
• GHS Precautionary statements: P210; P280-P305+P351+P338-P302+P352-P321-P362-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: HOC(CH3)2C(CH3)2OH

DETAILS

Sigma Aldrich - 221171

Packaging
5, 100, 500 g in poly bottle