methyl 8-methoxy-6-oxo(5,5,7,7-2H4)octanoate

• ChemBase编号: 173084
• 分子式: C10H18O4
• 平均质量: 202.24752
• 单一同位素质量: 202.12050906
• SMILES: C(CC(=O)CCCCC(=O)OC)OC
• Canonical SMILES: COCCC(=O)CCCCC(=O)OC
• InChI: InChI=1S/C10H18O4/c1-13-8-7-9(11)5-3-4-6-10(12)14-2/h3-8H2,1-2H3
• InChIKey: IUHDCPZSTJMEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-methoxy-6-oxo(5,5,7,7-^2H₄)octanoate
• IUPAC传统名: methyl 8-methoxy-6-oxo(5,5,7,7-^2H₄)octanoate
• 别名: 8-Methoxy-6-oxo-octanoic Acid Methyl Ester-d4

登记号

• PubChem SID: 164228994
• PubChem CID: 71750126

理论计算性质

• Acid pKa: 18.71333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0290651
• LogD (pH = 7.4): 1.0290651
• Log P: 1.0290651
• 摩尔折射率: 52.212 cm^3
• 极化性: 20.722631 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M265237

Used in the synthesis of Lipoic Acid.