3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase编号: 102156
• 分子式: C28H44O
• 平均质量: 396.64836
• 单一同位素质量: 396.33921603
• SMILES: CC(C)C(C)/C=C/C(C)C1CCC2/C(=C\C=C/3\CC(O)CCC3=C)/CCCC12C
• Canonical SMILES: OC1CCC(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1
• InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3
• InChIKey: MECHNRXZTMCUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC传统名: 3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• 别名: VITAMIN D2 WATER DISPERSABLE USP GRADE; VIOSTEROL (IN CORN OIL); Vitamin D2; d-Arthin; Mykostin; Viosterol; CALCIFEROL IN A GELATIN MATRIX; Ergocalciferol; Vitamin D₂; CALCIFEROL USP GRADE

登记号

• CAS号: 50-14-6; 57-87-4
• EC号: 200-014-9; 200-352-7
• PubChem SID: 162088416
• PubChem CID: 71299657

理论计算性质

• Acid pKa: 18.384342
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.050558
• LogD (pH = 7.4): 7.050558
• Log P: 7.050558
• 摩尔折射率: 128.8897 cm^3
• 极化性: 49.86576 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 115-118 °C; 168

安全信息

• 保存条件: 2-8°C; 2-8°C, Desiccate, Store Under Nitrogen, Protect from light; Room Temperature (15-30°C)
• RTECS编号: KE1050000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): II
• 澳大利亚Hazchem: 2XE
• 危险公开号: R:28-34
• 安全公开号: S:27/28-29-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154

产品相关信息

• 级别: USP

详细说明

MP Biomedicals - 02101196

Ergosterol, Vitamin D₂
Adjusted to yield 850,000 I.U./g.
USP grade calciferol in a gelatin matrix.

MP Biomedicals - 02100383

Crystalline
Protect from light and air
40 units Vitamin D/μg

MP Biomedicals - 02103279

Dry
Ergocalciferol
500,000 U.S.P. units D₂ per gram

MP Biomedicals - 02103253

Irradiated ergosterol: 1 million USP units
Vitamin D per gram in corn oil.
Not precipitated by digitonin.