5-(2H3)methyl-5-propyl-1,3-dioxan-2-one

• ChemBase编号: 173945
• 分子式: C8H14O3
• 平均质量: 158.19496
• 单一同位素质量: 158.09429431
• SMILES: C1OC(=O)OCC1(CCC)C
• Canonical SMILES: CCCC1(C)COC(=O)OC1
• InChI: InChI=1S/C8H14O3/c1-3-4-8(2)5-10-7(9)11-6-8/h3-6H2,1-2H3
• InChIKey: QPAWSFWKAUAJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(^2H₃)methyl-5-propyl-1,3-dioxan-2-one
• IUPAC传统名: 5-(^2H₃)methyl-5-propyl-1,3-dioxan-2-one
• 别名: Carbonic Acid 2-(Methyl-d3)-2-propyltrimethylene-d3 Ester; NSC 65885-d3; 5-Methyl-5-propyl-2-dioxanone-d3

登记号

• CAS号: 1184973-36-1
• PubChem SID: 164229855
• PubChem CID: 71434116

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2910867
• LogD (pH = 7.4): 2.2910867
• Log P: 2.2910867
• 摩尔折射率: 39.8941 cm^3
• 极化性: 16.226404 Å^3
• 极化表面积: 35.53 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil
• 沸点: 90-93°C@0.02mm

详细说明

Toronto Research Chemicals - M320577

A deuterated intermediate in the synthesis of Carisoprodol.