(2R,3r,4S)-pentane-1,2,3,4,5-pentol

• ChemBase编号: 1672
• 分子式: C5H12O5
• 平均质量: 152.14578
• 单一同位素质量: 152.06847348
• SMILES: OC[C@H](O)[C@@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@H](CO)O)O)O
• InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
• InChIKey: HEBKCHPVOIAQTA-SCDXWVJYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3r,4S)-pentane-1,2,3,4,5-pentol
• IUPAC传统名: xylitol
• 别名: 1,2,3,4,5-戊五醇; 木糖醇; Xylite; Xylitol; Additive Screening Solution 38/Fluka kit no 78374; Xylitol solution; Xylitol 1 M solution; D-Xylitol; 1,2,3,4,5-PentahydroxypentaneXylite; Xylitol

登记号

• CAS号: 488-81-3; 87-99-0
• EC号: 201-788-0; 231-791-2
• MDL号: MFCD00064292
• Beilstein号: 1720523
• 默克索引号: 1410085
• PubChem SID: 24902140; 160965129; 24902034; 24871509; 46506507
• PubChem CID: 6912
• CHEMBL: 96783
• Chemspider ID: 6646
• 美国药典/FDA物质标识码: VCQ006KQ1E
• 维基百科标题: Xylitol
• E编码: E967

理论计算性质

JChem

• Acid pKa: 12.760078
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -3.099684
• LogD (pH = 7.4): -3.099686
• Log P: -3.099684
• 摩尔折射率: 32.4411 cm^3
• 极化性: 13.261178 Å^3
• 极化表面积: 101.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.53
• LOG S: 0.64
• 溶解度: 6.64e+02 g/l

分子性质

理化性质

• 溶解度: ~ 1.5 g/mL in water; H2O: soluble0.1 g/mL, clear, colorless
• 熔点: 92–96 °C; 92-96°C; 94-96 °C; 94-97 °C(lit.)
• 沸点: 216 °C
• 密度: 1.515; 1.52 g/cm3
• 甜度: 1 × sucrose

安全信息

• 保存注意事项: Hygroscopic
• RTECS编号: ZF0800000
• 德国WGK号: 2
• TSCA收录: 是
• NFPA704:
  

  0

  1

  0
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC); ≥99%; ≥99.0%; 98%; 99%
• 级别: analytical standard; for biotechnological purposes
• 包装: pkg of 1 g
• 燃烧残渣: ≤0.05%; ≤0.2%
• 痕量阳离子: As: ≤0.1 mg/kg; Ca: ≤10 mg/kg; 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: ≤5 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-): ≤50 mg/kg
• 干燥失重: ≤0.5% loss on drying; ≤1% loss on drying
• 线性分子式: HOCH2[CH(OH)]3CH2OH

详细说明

MP Biomedicals - 05219916

MP Biomedicals Rare Chemical collection

DrugBank - DB01904

• Drug Groups: experimental
• Description: A five-carbon sugar alcohol derived from xylose by reduction of the carbonyl group. It is as sweet as sucrose and used as a noncariogenic sweetener. [PubChem]

Sigma Aldrich - X3375

Biochem/physiol Actions
A sugar alcohol sweetener detectable by humans. Produced from hemicellulose hydrolysate fermentation.
包装
1 kg in poly bottle
10 mg in autosmp vl
5, 25, 100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. X3375.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W507930

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum