3,3-dimethylbutane-1,2-diol

• ChemBase ID: 147327
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(C)(C)C(CO)O
• Canonical SMILES: OCC(C(C)(C)C)O
• InChI: InChI=1S/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3
• InChIKey: YVHAOWGRHCPODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutane-1,2-diol
• IUPAC Traditional name: 3,3-dimethylbutane-1,2-diol
• Synonyms: 3,3-Dimethyl-1,2-butanediol; 3,3-二甲基-1,2-丁二醇

Database IDs

• CAS Number: 59562-82-2
• EC Number: 261-805-2
• MDL Number: MFCD00010735
• Beilstein Number: 1732476
• PubChem SID: 162241517; 24855725
• PubChem CID: 101077

CALCULATED PROPERTIES

• Acid pKa: 13.8894415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.473392
• LogD (pH = 7.4): 0.47339186
• Log P: 0.473392
• Molar Refractivity: 32.3661 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39 °C(lit.); 37-39°C
• Boiling Point: 201-202°C
• Flash Point: 210.2 °F; 98°C(208°F); 99 °C

Safety Information

• Storage Warning: Hygroscopic
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥85%; tech. 90%
• Grade: technical grade
• Linear Formula: (CH3)3CCH(OH)CH2OH

DETAILS

Sigma Aldrich - 260185

Packaging
10, 50 g in glass bottle