hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol

• ChemBase编号: 131916
• 分子式: C6H10O8
• 平均质量: 210.1388
• 单一同位素质量: 210.03756728
• SMILES: C1(C(OC2C(O1)OC(C(O2)O)O)O)O
• Canonical SMILES: OC1OC2OC(O)C(OC2OC1O)O
• InChI: InChI=1S/C6H10O8/c7-1-2(8)12-6-5(11-1)13-3(9)4(10)14-6/h1-10H
• InChIKey: BDSPTFQIOAEIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol
• IUPAC传统名: hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol
• 别名: 乙二醛; 乙二醛三聚物 二水合物; Ethanedial trimer dihydrate; hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol; Hexahydro[1,4]dioxino[2,3-b]-1,4-dioxin-2,3,6,7-tetrol; Glyoxal trimer dihydrate

登记号

• CAS号: 4405-13-4
• EC号: 224-551-3
• MDL号: MFCD00010556
• Beilstein号: 3542160
• PubChem SID: 162226193; 24873389; 24895225
• PubChem CID: 92988

理论计算性质

• Acid pKa: 9.997292
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.1645805
• LogD (pH = 7.4): -1.1656625
• Log P: -1.1645666
• 摩尔折射率: 35.7998 cm^3
• 极化性: 16.134258 Å^3
• 极化表面积: 117.84 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -5.901

安全信息

• RTECS编号: JH5380000
• 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: 26-36
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95%; ≥95% (T); ≥97%; 95%
• 线性分子式: (HC(O)C(O)H)3 · 2H2O

详细说明

Sigma Aldrich - G5754

Other Notes
这种形式的乙二醛是由 3mol 乙二醛 和 2mol 水组成的相对稳定的溶液。
Application
Reactant involved in the synthesis of:
• Aza-analogs of 1,4-naphthoquinones as effectors of plasmodial thioredoxin and glutathione reductase1
• Substituted side-bridged cyclam derivatives2
• Furandicarboxylic acid di-methyl ester derivatives3

Sigma Aldrich - 50655

Other Notes
这种形式的乙二醛是由 3mol 乙二醛 和 2mol 水组成的相对稳定的溶液。
Application
Reactant involved in the synthesis of:
• Aza-analogs of 1,4-naphthoquinones as effectors of plasmodial thioredoxin and glutathione reductase1
• Substituted side-bridged cyclam derivatives2
• Furandicarboxylic acid di-methyl ester derivatives3