(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

• ChemBase编号: 102755
• 分子式: C6H12O6
• 平均质量: 180.15588
• 单一同位素质量: 180.0633881
• SMILES: O=C([C@@H](O)[C@H](O)[C@@H](O)CO)CO
• Canonical SMILES: OC[C@@H]([C@H]([C@@H](C(=O)CO)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
• InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
• IUPAC传统名: L-sorbose
• 别名: Sorbinose; L-xylo-Hexulose; Sorbose; L-(-)-SORBOSE; L-(-)-Sorbose

登记号

• CAS号: 87-79-6
• EC号: 201-771-8
• MDL号: MFCD00151097
• Beilstein号: 1724554
• PubChem SID: 162090363; 24888378
• PubChem CID: 6904
• 维基百科标题: Sorbose

理论计算性质

• Acid pKa: 9.481385
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.2670772
• LogD (pH = 7.4): -3.2706153
• Log P: -3.267032
• 摩尔折射率: 37.5618 cm^3
• 极化性: 15.251392 Å^3
• 极化表面积: 118.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, colorless to very faintly yellow; Highly Soluble in water
• 外观: Crystalline solid
• 熔点: 163-165 °C; 165°C; 171-173°C
• 密度: 1.65 g/cm^3 (15 °C)
• 比旋光度: [α]20/D -43±2°, c = 5% in H2O

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: WG3195025
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98%; ≥98% (HPLC); ≥98.0% (sum of enantiomers, HPLC)
• 级别: for biotechnological purposes
• Empirical Formula (Hill Notation): C6H12O6

详细说明

MP Biomedicals - 02102939

Purity: ≥98%
Crystalline

Sigma Aldrich - 85541

Application
L-Sorbose is used as a starting reagent for the commercial biosynthesis of ascorbic acid (vitamin C).
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 85541.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.