(1R,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

• ChemBase编号: 149968
• 分子式: C10H16O
• 平均质量: 152.23344
• 单一同位素质量: 152.12011513
• SMILES: CC1([C@@H]2C[C@H]1C1(C(C2)O1)C)C
• Canonical SMILES: CC1(C)[C@H]2CC3C([C@@H]1C2)(C)O3
• InChI: InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8?,10?/m1/s1
• InChIKey: NQFUSWIGRKFAHK-BGPATTHWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^2,^4]octane
• IUPAC传统名: (1R,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^2,^4]octane
• 别名: α-环氧蒎烷; α-Pinene oxide

登记号

• CAS号: 1686-14-2
• EC号: 216-869-6
• MDL号: MFCD00066955
• PubChem SID: 162244130; 24853058
• PubChem CID: 24744098

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9788337
• LogD (pH = 7.4): 1.9788337
• Log P: 1.9788337
• 摩尔折射率: 43.4058 cm^3
• 极化性: 17.653168 Å^3
• 极化表面积: 12.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 102-103 °C/50 mmHg(lit.)
• 闪点: 150.8 °F; 66 °C
• 密度: 0.964 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.469(lit.)

安全信息

• RTECS编号: TK4565000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H16O

详细说明

Sigma Aldrich - 218308

包装
50, 250 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 218308.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.