1,7-diethyl 3-oxoheptanedioate

• ChemBase编号: 88130
• 分子式: C11H18O5
• 平均质量: 230.25762
• 单一同位素质量: 230.11542368
• SMILES: O(CC)C(=O)CC(=O)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCC(=O)CC(=O)OCC
• InChI: InChI=1S/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3
• InChIKey: RTMQRCLOAACETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-diethyl 3-oxoheptanedioate
• IUPAC传统名: 1,7-diethyl 3-oxoheptanedioate
• 别名: 3-氧代庚二酸二乙酯; 3-氧庚二酸二乙酯; 3-Oxoheptanedioic acid diethyl ester; Diethyl 3-oxoheptanedioate; Diethyl 3-oxopimelate; Diethyl 3-oxopimelate; Diethyl 3-oxoheptane-1,7-dioate

登记号

• CAS号: 40420-22-2
• EC号: 254-912-0
• MDL号: MFCD00009214
• Beilstein号: 1791883
• PubChem SID: 162075162; 24853904; 24886899
• PubChem CID: 575510

理论计算性质

• Acid pKa: 10.009707
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5066636
• LogD (pH = 7.4): 1.5056123
• Log P: 1.2733437
• 摩尔折射率: 57.0686 cm^3
• 极化性: 22.68059 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 130-132 °C/0.5 mmHg(lit.)
• 闪点: >113 °C; >235.4 °F
• 密度: 1.084 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.447; n20/D 1.447(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥90% (T)
• 级别: technical
• 线性分子式: C2H5OCOCH2CH2CH2COCH2COOC2H5

详细说明

Sigma Aldrich - 232483

包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Regioselective one-pot synthesis of 1,3,4-trisubstituted-1H-pyrazoles1
• Synthesis of lupinine via stereoselective multicomponent condensation2
• Solvent-free condensation of β-keto esters with amidoximes3

Sigma Aldrich - 75943

Application
Reactant involved in:
• Regioselective one-pot synthesis of 1,3,4-trisubstituted-1H-pyrazoles1
• Synthesis of lupinine via stereoselective multicomponent condensation2
• Solvent-free condensation of β-keto esters with amidoximes3