[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

• ChemBase ID: 130900
• Molecular Formular: C11H20O5
• Molecular Mass: 232.2735
• Monoisotopic Mass: 232.13107374
• SMILES: CC1(OCC(O1)C1C(OC(O1)(C)C)CO)C
• Canonical SMILES: OCC1OC(OC1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C11H20O5/c1-10(2)13-6-8(15-10)9-7(5-12)14-11(3,4)16-9/h7-9,12H,5-6H2,1-4H3
• InChIKey: FBIWGPWXTDOFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• IUPAC Traditional name: [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• Synonyms: D-Arabinitol diacetonide; 2,3:4,5-Di-O-isopropylidene-D-arabinitol

Database IDs

• CAS Number: 19139-74-3
• MDL Number: MFCD00063387
• PubChem SID: 162225178
• PubChem CID: 3981089

CALCULATED PROPERTIES

• Acid pKa: 14.582261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30516532
• LogD (pH = 7.4): 0.3051653
• Log P: 0.30516532
• Molar Refractivity: 56.8551 cm^3
• Polarizability: 23.012754 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C