(2R,3S)-butane-1,2,3,4-tetrol

• ChemBase编号: 4057
• 分子式: C4H10O4
• 平均质量: 122.1198
• 单一同位素质量: 122.0579088
• SMILES: OC[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H](CO)O)O
• InChI: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
• InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-butane-1,2,3,4-tetrol
• IUPAC传统名: erythritol; meso-erythritol
• 别名: Erythritol; 1,2,3,4-Butanetetrol; meso-1,2,3,4-Tetrahydroxybutane; i-Erythritol; meso-Erythritol; Meso-Erythritol; Erythritol

登记号

• CAS号: 10030-58-7; 149-32-6
• EC号: 205-737-3
• MDL号: MFCD00004710
• Beilstein号: 1719753
• PubChem SID: 46507139; 24894646; 160967491
• PubChem CID: 222285
• CHEBI ID: 17113
• CHEMBL: 349605
• Chemspider ID: 192963
• DrugBank ID: DB04481
• KEGG ID: D08915
• 美国药典/FDA物质标识码: RA96B954X6
• 维基百科标题: Erythritol

理论计算性质

JChem

• Acid pKa: 13.044993
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.469349
• LogD (pH = 7.4): -2.4693499
• Log P: -2.469349
• 摩尔折射率: 26.4786 cm^3
• 极化性: 10.746415 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.03
• LOG S: 0.98
• 溶解度: 1.16e+03 g/l

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear to almost clear, colorless
• 外观: Oil
• 熔点: 118-120 °C(lit.); 118-121 °C; 121°C
• 沸点: 329 - 331°C; 329-331 °C(lit.)
• 密度: 1.45 g/cm3
• 甜度: 0.7 × sucrose

安全信息

• RTECS编号: KF2000000
• 德国WGK号: 3
• NFPA704:
  

  1

  1

  0
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99%; ≥99.0% (HPLC)
• 线性分子式: HOCH2[CH(OH)]2CH2OH

详细说明

DrugBank - DB04481

• Drug Groups: experimental
• Description: A four-carbon sugar that is found in algae, fungi, and lichens. It is twice as sweet as sucrose and can be used as a coronary vasodilator. [PubChem]

Sigma Aldrich - E7500

Biochem/physiol Actions
Allelic variation of the Tas1r3 gene affects behavioral taste responses to this sugar alcohol, suggesting that it is a T1R3 receptor ligand.1
包装
25, 100 g in poly bottle
Application
Meso-Erythritol is a precursor to the important tanning agent L-erythrulose which can be commercially generated by Gluconobacter oxydans DSM 7145. Meso-Erythritol, an aliphatic poly-alcohol, is used in the chemical analysis of the reativity of various radicals and radical anions.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. E7500.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 45670

Biochem/physiol Actions
Allelic variation of the Tas1r3 gene affects behavioral taste responses to this sugar alcohol, suggesting that it is a T1R3 receptor ligand.1