6-methoxy-6-oxohexanoic acid

• ChemBase编号: 69742
• 分子式: C7H12O4
• 平均质量: 160.16778
• 单一同位素质量: 160.07355886
• SMILES: C(=O)(CCCCC(=O)OC)O
• Canonical SMILES: COC(=O)CCCCC(=O)O
• InChI: InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
• InChIKey: UOBSVARXACCLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-6-oxohexanoic acid
• IUPAC传统名: 6-methoxy-6-oxohexanoic acid
• 别名: 己二酸氢甲酯; 己二酸单甲酯; 己二酸单甲酯; 己二酸氢甲酯; Monomethyl adipate; Adipic acid monomethyl ester; mono-Methyl adipate; Hexanedioic acid monomethyl ester; Methyl hydrogen adipate; Monomethyl adipate; mono-Methyl adipate; Adipic acid monomethyl ester; 6-Methoxy-6-oxohexanoic acid

登记号

• CAS号: 627-91-8
• EC号: 211-019-0
• MDL号: MFCD00004418
• Beilstein号: 1766411
• PubChem SID: 162035467; 24845240; 24890682
• PubChem CID: 12328

理论计算性质

• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.3460717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5450022
• LogD (pH = 7.4): -2.2924287
• Log P: 0.6365484
• 摩尔折射率: 37.5081 cm^3
• 极化性: 15.012891 Å^3

分子性质

理化性质

• 熔点: 7-9 °C(lit.); 7-9°C
• 沸点: 134-135°C/2mm; 162 °C/10 mmHg(lit.)
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.08 g/mL at 25 °C(lit.); 1.081 g/mL at 25 °C(lit.); 1.122
• 折射率: 1.4420; n20/D 1.441; n20/D 1.441(lit.)

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 是
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (T); 95+%; 98%; 99%
• 级别: purum
• 线性分子式: HO2C(CH2)4CO2CH3

详细说明

Sigma Aldrich - A26403

包装
25, 100, 500 g in poly bottle
5 g in glass bottle

参考文献

• The formation of ketones from carboxylic acids is illustrated by the conversion of methyl hydrogen adipate to the mono-acid chloride using 1-chloro-N,N,2-trimethylpropenylamine, followed by Cu(I)-promoted reaction with butylmagnesium bromide: Chem. Lett., 1791 (1983); Org. Synth. Coll., 8, 441 (1993):