2-tert-butylpropane-1,3-diol

• ChemBase ID: 302471
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CC(C)(C)C(CO)CO
• Canonical SMILES: OCC(C(C)(C)C)CO
• InChI: InChI=1S/C7H16O2/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3
• InChIKey: LQPVVSDKTCYYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpropane-1,3-diol
• IUPAC Traditional name: 2-tert-butylpropane-1,3-diol
• Synonyms: 3,3-Dimethyl-2-(hydroxymethyl)-1-butanol; 2-tert-Butylpropane-1,3-diol; 2-叔-丁基丙烷-1,3-二醇

Database IDs

• CAS Number: 2819-05-8
• EC Number: 000-000-0
• MDL Number: MFCD01075745
• Beilstein Number: 1900687

CALCULATED PROPERTIES

• Acid pKa: 15.082215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3622391
• LogD (pH = 7.4): 0.3622391
• Log P: 0.3622391
• Molar Refractivity: 37.4601 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C
• Boiling Point: 100-102°C/2mm

Safety Information

• RTECS: TY3540020
• TSCA Listed: 否

Product Information

• Purity: 98%