(1S,2S,6R,8S)-4-butyl-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

• ChemBase编号: 71340
• 分子式: C14H25BO2
• 平均质量: 236.1581
• 单一同位素质量: 236.19476044
• SMILES: [C@@]12([C@@H]3C([C@@H](C3)C[C@H]1OB(O2)CCCC)(C)C)C
• Canonical SMILES: CCCCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
• InChI: InChI=1S/C14H25BO2/c1-5-6-7-15-16-12-9-10-8-11(13(10,2)3)14(12,4)17-15/h10-12H,5-9H2,1-4H3/t10?,11?,12-,14+/m1/s1
• InChIKey: IMUJPBOUZJFWJB-YZVRNYIASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6R,8S)-4-butyl-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• IUPAC传统名: (1S,2S,6R,8S)-4-butyl-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• 别名: 正丁基硼酸(1S,2S,3R,5S)-(+)-2,3-蒎烷二醇酯; n-Butaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester; (1S,2S,3R,5S)-(+)-2,3-Pinanediol butylboronate; 1-Butylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester

登记号

• CAS号: 85167-10-8
• MDL号: MFCD09037499
• PubChem SID: 162036930
• PubChem CID: 10911528

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3832
• LogD (pH = 7.4): 4.3832
• Log P: 4.3832
• 摩尔折射率: 64.0694 cm^3
• 极化性: 27.702463 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 折射率: 1.4629
• 比旋光度: +25 (c=1 in chloroform)

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: 否

产品相关信息

• 纯度: 95%