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

• ChemBase编号: 103359
• 分子式: C12H22O6
• 平均质量: 262.29948
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethane-1,2-diol
• IUPAC传统名: 1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethane-1,2-diol
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 12.760178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32516965
• LogD (pH = 7.4): -0.3251715
• Log P: -0.32516962
• 摩尔折射率: 62.8176 cm^3
• 极化性: 25.514626 Å^3
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: ~99%; 95+%

详细说明

MP Biomedicals - 02151494

Crystalline
Purity: ~99%