7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid

• ChemBase编号: 103211
• 分子式: C22H36O5
• 平均质量: 380.51824
• 单一同位素质量: 380.25627425
• SMILES: CCCCC(C)(C)C(O)/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCC(C(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)O)(C)C
• InChI: InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)
• InChIKey: QAOBBBBDJSWHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
• IUPAC传统名: 7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
• 别名: 16,16-DIMETHYL PROSTAGLANDIN E₂; 16,16-DIMETHYL PROSTAGLANDIN E2

登记号

• CAS号: 39746-25-3
• PubChem SID: 162091254
• PubChem CID: 5353292

理论计算性质

• Acid pKa: 4.303361
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7468438
• LogD (pH = 7.4): 1.0076984
• Log P: 3.9682438
• 摩尔折射率: 108.3048 cm^3
• 极化性: 41.864788 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -98 °C
• 沸点: 55 - 57 °C at 1013 hPa
• 闪点: -10 °C (closed cup and DIN 51755)
• 自燃点: 455 °C (DIN 51794)
• 密度: .93 - .934 g/cm^3 at 20 °C
• 蒸汽压: 217 hPa at 20 °C
• 蒸汽密度: 2.8 (air = 1)

安全信息

• 保存条件: 0°C
• RTECS编号: UK7894000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1231
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): II
• 澳大利亚Hazchem: 2YE
• 危险公开号: R:11-36-66-67
• 安全公开号: S:16-26-29-33
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 129

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02150947

Solution in methyl acetate.
Purity: 98%

MP Biomedicals - 02151499

Supplied as a yellow, viscous oil Caution: unstable in the presence of heat, moisture, or oxygen.