2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

• ChemBase编号: 141931
• 分子式: C6H12O6
• 平均质量: 180.15588
• 单一同位素质量: 180.0633881
• SMILES: C1C(OCC(O1)(CO)O)(CO)O
• Canonical SMILES: OCC1(O)OCC(OC1)(O)CO
• InChI: InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2
• InChIKey: KEQUNHIAUQQPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
• IUPAC传统名: 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
• 别名: 2,5-二羟基二噁烷-2,5-二甲醇; 1,3-二羟基丙酮二聚体; 2,5-Dihydroxydioxane-2,5-dimethanol; 1,3-Dihydroxyacetone dimer; 2,5-Dihydroxy-1,4-dioxane-2,5-dimethanol

登记号

• CAS号: 26776-70-5; 62147-49-3
• EC号: 202-494-5
• MDL号: MFCD00051019
• Beilstein号: 112910
• 默克索引号: 143182
• PubChem SID: 24863297; 24893342; 162236163; 24863288
• PubChem CID: 4180364
• Flavis Number: 13.11

理论计算性质

• Acid pKa: 10.237295
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.733997
• LogD (pH = 7.4): -1.7346197
• Log P: -1.733989
• 摩尔折射率: 36.9466 cm^3
• 极化性: 15.219522 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: white to off-white powder
• 熔点: 75-80 °C; 75-80 °C(lit.); ca 75-82°C

安全信息

• 保存注意事项: Hygroscopic
• RTECS编号: UC1645000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• 级别: puriss.; purum
• 燃烧残渣: ≤1%
• Empirical Formula (Hill Notation): C6H12O6

详细说明

Sigma Aldrich - W403326

Application
制革产品的成分

Sigma Aldrich - D107204

包装
100, 500 g in poly bottle
5 g in glass bottle
Application
半乳糖氧化酶的底物。1

Sigma Aldrich - 37430

General description
也可含单体

参考文献

• In solid state, exists predominantly as trans-2,5-dihydroxy-1,4-dioxane-2,5-dimethanol (structure and CAS registry number as shown). On melting or in solution, mainly dissociates to monomeric 1,3-dihydroxyacetone [96-26-4]: J. Mol. Struct., 35, 85 (1976).
• For a review of the dihydroxyacetone unit as a verstaile 3-carbon building block in organic synthesis, see: Angew. Chem. Int. Ed., 44, 1305 (2005).