4-oxo-4-phenylbutanoic acid

• ChemBase编号: 91120
• 分子式: C10H10O3
• 平均质量: 178.1846
• 单一同位素质量: 178.06299418
• SMILES: O=C(CCC(=O)c1ccccc1)O
• Canonical SMILES: O=C(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
• InChIKey: KMQLIDDEQAJAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-phenylbutanoic acid
• IUPAC传统名: 4-oxo-4-phenylbutanoic acid
• 别名: 4-羰基-4-苯基丁酸; 3-苯甲酰丙酸; β-BENZOYLPROPIONIC ACID; 3-Benzoylpropionic acid; 4-Oxo-4-phenylbutyric acid; 3-Benzoylpropionic acid; 4-Oxo-4-phenylbutanoic acid; 4-Oxo-4-phenyl-butanoic Acid; 4-Oxo-4-phenyl-butyric Acid; 4-Phenyl-4-oxobutanoic Acid; 3-benzoyl-propanoic Acid; β-Benzoyl-propionic Αcid; γ-Oxobenzene-butanoic Acid; 3-Benzoylpropanoic Acid

登记号

• CAS号: 2051-95-8
• EC号: 218-135-0
• MDL号: MFCD00002792
• Beilstein号: 639757
• PubChem SID: 24891586; 24847967; 162077824
• PubChem CID: 72871

理论计算性质

• Acid pKa: 4.1085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.049877256
• LogD (pH = 7.4): -1.7378205
• Log P: 1.355756
• 摩尔折射率: 47.3541 cm^3
• 极化性: 18.27144 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Pale Orange Solid
• 熔点: 114-117 °C; 114-117 °C(lit.); 114-120°C; 116-118°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (T); 98+%; 99%
• 级别: purum
• 线性分子式: C6H5COCH2CH2COOH

详细说明

MP Biomedicals - 05203400

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B13802

包装
25, 100 g in poly bottle

Sigma Aldrich - 13055

Other Notes
用于核苷羟基功能的保护基团试剂1

参考文献

• Can be used to protect alcohols as keto esters. Hydrazine reacts first with the ketone carbonyl and cleaves the ester intramolecularly by a "trigger" mechanism: J. Am. Chem. Soc., 91, 3356 (1969).
• Enantioselective ɑ-mono- or dialkylation can be effected using L-(+)-Valinol, L11300, as a chiral auxiliary: J. Am. Chem. Soc., 106, 1146 (1984).