2,2,3-trimethylbutane-1,3-diol

• ChemBase ID: 83539
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: OC(C)(C(C)(CO)C)C
• Canonical SMILES: OCC(C(O)(C)C)(C)C
• InChI: InChI=1S/C7H16O2/c1-6(2,5-8)7(3,4)9/h8-9H,5H2,1-4H3
• InChIKey: FWRDQCHWQGNXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trimethylbutane-1,3-diol
• IUPAC Traditional name: 2,2,3-trimethylbutane-1,3-diol
• Synonyms: 2,2,3-Trimethylbutane-1,3-diol

Database IDs

• CAS Number: 16343-75-2
• MDL Number: MFCD00101989
• PubChem SID: 162070656
• PubChem CID: 2780474

CALCULATED PROPERTIES

• Acid pKa: 14.572714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5201075
• LogD (pH = 7.4): 0.52010745
• Log P: 0.5201075
• Molar Refractivity: 37.2353 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

• Storage Warning: Harmful