ethyl 4-hydroxybenzoate

• ChemBase编号: 102157
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: CCOC(=O)c1ccc(O)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
• InChIKey: NUVBSKCKDOMJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxybenzoate
• IUPAC传统名: ethylparaben
• 别名: 对羟基苯甲酸乙酯; 尼泊金乙酯; 尼泊金乙酯; 对羟基苯甲酸乙酯; 4-羟基苯甲酸乙酯; ethyl 4-hydroxybenzoate; Ethyl parahydroxybenzoate; Ethyl para-hydroxybenzoate; Ethyl p-hydroxybenzoate; 4-Hydroxybenzoic acid ethyl ester; Ethylparaben; Ethylparaben; Ethylparaben; Ethyl 4-hydroxybenzoate; 4-(Ethoxycarbonyl)phenol; 4-Carbethoxyphenol; Aseptin A; Aseptoform E; Easeptol; Ethyl Butex; Mekkings E; Mycocten; NSC 23514; p-Carbethoxyphenol; Ethyl Paraben; E.C. 1.11.1.6; CATALASE; Ethyl paraben; Ethyl 4-hydroxybenzoate; ETHYL p-HYDROXYBENZOATE

登记号

• CAS号: 9001-05-2; 120-47-8
• EC号: 204-399-4; 232-577-1
• MDL号: MFCD00002353
• Beilstein号: 1101972
• 默克索引号: 143837
• PubChem SID: 24847055; 162089554
• PubChem CID: 8434
• ATC码: D01AE10
• CHEMBL: 15841
• Chemspider ID: 13846749
• KEGG ID: D01647
• 医学主题词(MeSH): ethyl-p-hydroxybenzoate
• 美国药典/FDA物质标识码: 14255EXE39
• 维基百科标题: Ethylparaben

理论计算性质

• Acid pKa: 8.500252
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0295346
• LogD (pH = 7.4): 1.9970232
• Log P: 2.0299654
• 摩尔折射率: 44.8128 cm^3
• 极化性: 17.203001 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid; Powder
• 熔点: 105-107°C; 110-120°C; 114-117 °C(lit.); 115–118 °C; 116-118°C
• 沸点: 297–298 °C; 297-298 °C(lit.); 297-298°C; 297-298°C dec.
• 闪点: 248 °C
• 密度: 1.2 g/ml

安全信息

• 保存条件: 2-8°C; Refrigerator; Room Temperature (15-30°C)
• RTECS编号: DH2190000; FI4378000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H303; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P312
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0%; 97%; 98%; 99%
• 级别: ReagentPlus®; SAJ first grade
• Pharmacopeia Traceability: traceable to PhEur E2425000; traceable to USP 1267000
• 线性分子式: HOC6H4CO2C2H5

详细说明

MP Biomedicals - 05211207

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151092

Crystalline

MP Biomedicals - 02100402

Fungal suspension from Aspergillus niger. E.C.1.11.1.6 Activity: 1000 units/ml
Unit Definition: One unit decomposes 1.0 μmole of H₂O₂ per minute at pH 7.0, 25°C.

Sigma Aldrich - 111988

包装
100, 500 g in poly bottle
5 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - E925475

An antimicrobial agent used in cosmetic products.

参考文献

• Gilliland, D., et al.: J. Appl. Bacteriol., 72, 258 (1992)
• Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1992)
• Miller, C., et al.: J. Biol. Chem., 272, 32824 (1992)
• Nakagawa, Y., et al.: Biochem. Pharmacol., 55, 1907 (1992)