2,2-dimethoxypropane-1,3-diol

• ChemBase ID: 118551
• Molecular Formular: C5H12O4
• Molecular Mass: 136.14638
• Monoisotopic Mass: 136.07355886
• SMILES: C(OC)(OC)(CO)CO
• Canonical SMILES: OCC(CO)(OC)OC
• InChI: InChI=1S/C5H12O4/c1-8-5(3-6,4-7)9-2/h6-7H,3-4H2,1-2H3
• InChIKey: HYRZFKCRTXTLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153214-82-5
• MDL Number: MFCD09878500
• PubChem SID: 162099092
• PubChem CID: 11126310

CALCULATED PROPERTIES

• Acid pKa: 13.217519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74244505
• LogD (pH = 7.4): -0.7424457
• Log P: -0.74244505
• Molar Refractivity: 31.4858 cm^3
• Polarizability: 12.683304 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.461

Product Information

• Purity: 95+%