(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[({[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxy}calcio)oxy]-3-hydroxy-2,5-dihydrofuran-2-one dihydrate

• ChemBase编号: 147985
• 分子式: C12H18CaO14
• 平均质量: 426.34092
• 单一同位素质量: 426.03224624
• SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O[Ca]OC1=C(C(=O)O[C@@H]1[C@H](CO)O)O)O)O.O.O
• Canonical SMILES: OC[C@@H]([C@H]1OC(=O)C(=C1O[Ca]OC1=C(O)C(=O)O[C@@H]1[C@H](CO)O)O)O.O.O
• InChI: InChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
• InChIKey: RGJHWLDSRIHFKY-FWCDDDAWSA-L

名称和登记号

名称

• IUPAC标准名: (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[({[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxy}calcio)oxy]-3-hydroxy-2,5-dihydrofuran-2-one dihydrate
• IUPAC传统名: (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[({[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy}calcio)oxy]-3-hydroxy-5H-furan-2-one dihydrate
• 别名: L-抗坏血酸 钙盐 二水合物; 维生素 C 钙盐; L-抗坏血酸钙二水合物; L-(+)-抗坏血酸 钙盐 二水合物; (+)-L-抗坏血酸钙 二水合物; L-Ascorbic acid calcium salt dihydrate; Vitamin C calcium salt; Calcium L-ascorbate dihydrate; L-(+)-Ascorbic acid calcium salt dihydrate; (+)-Calcium L-ascorbate dihydrate

登记号

• CAS号: 5743-28-2
• EC号: 227-261-5
• MDL号: MFCD00149216
• Beilstein号: 8172097
• PubChem SID: 24847026; 162242165; 24862094
• PubChem CID: 16211195

理论计算性质

• Acid pKa: 7.6517477
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -4.9612556
• LogD (pH = 7.4): -5.170402
• Log P: -4.9582
• 摩尔折射率: 71.6354 cm^3
• 极化性: 30.92577 Å^3
• 极化表面积: 192.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 166 °C (dec.)(lit.)
• 闪点: 300 °C; 572 °F
• 比旋光度: [α]20/D +95°, c = 5 in H2O; [α]20/D +96±2°, c = 5% in H2O
• pH值: 6.5-8.0 (25 °C, 10% in H2O)

安全信息

• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (NT); 99%
• 痕量阳离子: Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤10 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤100 mg/kg
• 干燥失重: ≤0.1% loss on drying, 20 °C (HV)
• Empirical Formula (Hill Notation): C12H14CaO12 · 2H2O

详细说明

Sigma Aldrich - 359645

包装
100 g in poly bottle

Sigma Aldrich - 11138

Other Notes
L-抗坏血酸，综述1