1,3-dioxan-5-ol; 1,3-dioxolan-4-ylmethanol

• ChemBase编号: 108087
• 分子式: C8H16O6
• 平均质量: 208.20904
• 单一同位素质量: 208.09468823
• SMILES: OCC1COCO1.OC1COCOC1
• Canonical SMILES: OC1COCOC1.OCC1COCO1
• InChI: InChI=1S/2C4H8O3/c5-4-1-6-3-7-2-4;5-1-4-2-6-3-7-4/h2*4-5H,1-3H2
• InChIKey: JIUMSISXCKWZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dioxan-5-ol; 1,3-dioxolan-4-ylmethanol
• IUPAC传统名: 1,3-dioxan-5-ol; glycerol formal
• 别名: 甘油缩甲醛; Glycerol formal; GLYCEROLFORMAL

登记号

• CAS号: 99569-11-6; 4740-78-7
• MDL号: MFCD10039829
• Beilstein号: 103206
• PubChem SID: 24895065; 162094126; 24873261
• PubChem CID: 251541

理论计算性质

• Acid pKa: 13.669879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61418504
• LogD (pH = 7.4): -0.6141853
• Log P: -0.61418504
• 摩尔折射率: 22.859 cm^3
• 极化性: 9.476023 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 192-193 °C(lit.)
• 闪点: 199.4 °F; 93 °C
• 密度: 1.203 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.451; n20/D 1.451(lit.)

安全信息

• 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
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.0% (GC); 33-53% 4-hydroxymethyl-1,3-dioxolane basis (GC); 47-67% 5-hydroxy-1,3-dioxane basis (GC)
• 主要成分: 4-hydroxymethyl-1,3-dioxolane, ~40%; 5-hydroxy-1,3-dioxane, ~60%
• 其他组分: ~0.02% 2,6-di-tert-butyl-4-methylphenol as stabilizer
• Empirical Formula (Hill Notation): C4H8O3

详细说明

MP Biomedicals - 05206029

MP Biomedicals Rare Chemical collection

Sigma Aldrich - G1513

Application
Glycerol formal is used to to solubilize water-insoluble compounds for subsequent aqueous dilution. It has been used as a chemical and dye emulsifier and as a cosolvent for drug delivery1
包装
1 L in glass bottle
100, 250 mL in glass bottle

Sigma Aldrich - 49920

Application
Glycerol formal is used to to solubilize water-insoluble compounds for subsequent aqueous dilution. It has been used as a chemical and dye emulsifier and as a cosolvent for drug delivery1
包装
100, 500 mL in glass bottle