2-methylbutane-2,3-diol

• ChemBase ID: 244084
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: C(C(O)C)(O)(C)C
• Canonical SMILES: CC(C(O)(C)C)O
• InChI: InChI=1S/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3
• InChIKey: IDEOPBXRUBNYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutane-2,3-diol
• IUPAC Traditional name: 2-methyl-butane-2,3-diol
• Synonyms: 2-methylbutane-2,3-diol

Database IDs

• MDL Number: MFCD00154004
• PubChem SID: 164299994
• PubChem CID: 95362

CALCULATED PROPERTIES

• Acid pKa: 14.007337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.09495237
• LogD (pH = 7.4): -0.09495247
• Log P: -0.09495236
• Molar Refractivity: 28.0294 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.352

Product Information

• Purity: 95%