1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethane-1,2-diol

• ChemBase ID: 103359
• Molecular Formular: C12H22O6
• Molecular Mass: 262.29948
• Monoisotopic Mass: 262.14163842
• SMILES: CC1(C)OCC(O1)C(O)C(O)C1COC(C)(C)O1
• Canonical SMILES: OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C
• InChI: InChI=1S/C12H22O6/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/h7-10,13-14H,5-6H2,1-4H3
• InChIKey: ODYBCPSCYHAGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethane-1,2-diol
• IUPAC Traditional name: 1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethane-1,2-diol
• Synonyms: 1,2:5,6-Bis-o-(1-methylethylidene)-D-mannitol; Diacetone-D-mannitol; D-Mannitol diacetonide; 1,2:5,6-DI-O-ISOPROPYLIDENE-D-MANNITOL

Database IDs

• CAS Number: 1707-77-3
• EC Number: 216-954-8
• MDL Number: MFCD00003211
• PubChem SID: 162091324
• PubChem CID: 103823

CALCULATED PROPERTIES

• Acid pKa: 12.760178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.32516965
• LogD (pH = 7.4): -0.3251715
• Log P: -0.32516962
• Molar Refractivity: 62.8176 cm^3
• Polarizability: 25.514626 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ~99%; 95+%

DETAILS

MP Biomedicals - 02151494

Crystalline
Purity: ~99%