2-[(1R,4R,7R)-5-methyl-7-(propan-2-yl)bicyclo[2.2.2]octa-2,5-dien-2-yl]propan-2-ol

• ChemBase编号: 143446
• 分子式: C15H24O
• 平均质量: 220.35046
• 单一同位素质量: 220.18271539
• SMILES: CC1=C[C@H]2[C@H](C[C@@H]1C=C2C(C)(C)O)C(C)C
• Canonical SMILES: CC([C@H]1C[C@@H]2C=C([C@H]1C=C2C)C(O)(C)C)C
• InChI: InChI=1S/C15H24O/c1-9(2)12-7-11-8-14(15(4,5)16)13(12)6-10(11)3/h6,8-9,11-13,16H,7H2,1-5H3/t11-,12-,13+/m1/s1
• InChIKey: NDYITPSGAZLHSH-UPJWGTAASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4R,7R)-5-methyl-7-(propan-2-yl)bicyclo[2.2.2]octa-2,5-dien-2-yl]propan-2-ol
• IUPAC传统名: 2-[(1R,4R,7R)-7-isopropyl-5-methylbicyclo[2.2.2]octa-2,5-dien-2-yl]propan-2-ol
• 别名: (1R,4R,7R)-α,α,5-三甲基-7-(1-甲基乙基)二环[2.2.2]辛-2,5-二烯-2-甲醇; (1R,4R,7R)-7-异丙基-2-(1-羟基-1-甲基乙基)-5-甲基二环[2.2.2]辛-2,5-二烯; (1R,4R,7R)-α,α,5-Trimethyl-7-(1-methylethyl)bicyclo[2.2.2]octa-2,5-diene-2-methanol; (1R,4R,7R)-7-Isopropyl-2-(1-hydroxy-1-methylethyl)-5-methylbicyclo[2.2.2]octa-2,5-diene

登记号

• CAS号: 1063949-39-2
• MDL号: MFCD16876054
• PubChem SID: 162237665
• PubChem CID: 25108316

理论计算性质

• Acid pKa: 18.77251
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9755907
• LogD (pH = 7.4): 2.975591
• Log P: 2.975591
• 摩尔折射率: 70.2281 cm^3
• 极化性: 27.066486 Å^3
• 极化表面积: 20.23 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

• 密度: 0.952 g/mL at 25 °C
• 折射率: n20/D 1.495
• 比旋光度: [α]22/D +42.0°, c = 0.5 in chloroform

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-50/53
• 安全公开号: 60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• Empirical Formula (Hill Notation): C15H24O

详细说明

Sigma Aldrich - 723673

包装
1 g in glass bottle
Application
Reactant for:
• Chiral ligand for asymmetric 1,4-conjugate addition1Used for:
• Rh-catalyzed asymmetric conjugate addition reaction of boronic acids to α,β-unsaturated ketones2
• Rhodium-catalyzed asymmetric arylation of imines3