ethyl 4,4-dimethyl-3-oxopentanoate

• ChemBase编号: 110479
• 分子式: C9H16O3
• 平均质量: 172.22154
• 单一同位素质量: 172.10994437
• SMILES: CCOC(=O)CC(=O)C(C)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
• InChIKey: VUYNTIDSHCJIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,4-dimethyl-3-oxopentanoate
• IUPAC传统名: ethyl 4,4-dimethyl-3-oxopentanoate
• 别名: 4,4-二甲基-3-氧代戊酸乙酯; 4,4-二甲基-3-氧代戊酸乙酯; 4,4-二甲基-3-氧戊酸乙酯; 特戊酰基乙酸乙酯; 4,4-Dimethyl-3-oxovaleric acid ethyl ester; Ethyl pivaloylacetate; Ethyl 4,4-dimethyl-3-oxovalerate; ETHYL PIVALOYLACETATE; 4,4-Dimethyl-3-oxopentanoic acid ethyl ester; Ethyl 4,4-dimethyl-3-oxopentanoate; Ethyl pivaloylacetate; Ethyl 4,4-dimethyl-3-oxopentanoate

登记号

• CAS号: 17094-34-7
• EC号: 241-162-4
• MDL号: MFCD00042886
• Beilstein号: 1767555
• PubChem SID: 162096445; 24887628
• PubChem CID: 86950

理论计算性质

• Acid pKa: 10.019624
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3007336
• LogD (pH = 7.4): 2.299706
• Log P: 2.3007467
• 摩尔折射率: 45.759 cm^3
• 极化性: 18.163218 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 88-90 °C/10 mmHg(lit.); 88-90°C/10mm
• 闪点: 172.4 °F; 78 °C
• 密度: 0.967; 0.967 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.432

安全信息

• 德国WGK号: 3
• TSCA收录: 是
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥97.0% (GC); 97%
• 线性分子式: (CH3)3CCOCH2COOC2H5

详细说明

MP Biomedicals - 05215183

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 80940

包装
5, 25 mL in glass bottle