methyl 4-hydroxybenzoate

• ChemBase编号: 102614
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: COC(=O)c1ccc(O)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
• InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxybenzoate
• IUPAC传统名: paraben
• 别名: 对羟基苯甲酸甲酯; 尼泊金甲酯; 4-羟基苯甲酸甲酯; 4-羟基苯甲酸甲酯; 对羟基安息香甲酯; 4-Hydroxybenzoic Acid Methyl Ester; 4-(Carbomethoxy)phenol; 4-(Methoxycarbonyl)phenol; 4-Hydroxymethyl Benzoate; Danisol M; E 218; Killitol; Maseptol; Mekkings M; Metaben; Metagin; Paridol; Preserval; Solbrol; Methyl Paraben; p-Hydroxybenzoic acid methyl ester; Methyl paraben; Methyl 4-hydroxybenzoate; METHYL-p-HYDROXYBENZOATE; methyl 4-hydroxybenzoate; Methylparaben; Methyl 4-hydroxybenzoate; Methyl parabenMethyl p-hydroxybenzoateMethyl parahydroxybenzoateNipagin ME number E218; Tegosept; Mycocten; Methylparaben; METHYL p-HYDROXYBENZOATE; Methyl Paraben; Methylis parahydroxybenzoas; Methylparaben

登记号

• CAS号: 99-76-3
• EC号: 202-785-7
• MDL号: MFCD00002352
• Beilstein号: 509801
• 默克索引号: 146107
• PubChem SID: 24895757; 162088712; 24901279; 24878967; 24895585; 24897298; 24878970; 24871585
• PubChem CID: 7456
• CHEMBL: 325372
• Chemspider ID: 7176
• FEMA编号: 2710
• KEGG ID: D01400
• 美国药典/FDA物质标识码: A2I8C7HI9T
• 维基百科标题: Methylparaben
• 欧洲委员会编号: 657c
• E编码: E218

理论计算性质

• Acid pKa: 8.503116
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6727294
• LogD (pH = 7.4): 1.6404235
• Log P: 1.6731575
• 摩尔折射率: 40.0642 cm^3
• 极化性: 15.368939 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; ethanol: soluble0.1 M, clear, colorless; Methanol
• 外观: crystalline; Powder; White Solid
• 熔点: 125-128 °C; 125-128 °C(lit.); 125-128°C; 127-129°C; 131°C
• 沸点: 270°C; 270-280°C; ca 280°C dec.

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: DH2450000
• 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; R:36/37/38
• 安全公开号: 26-36; S:20-25-26-37/39
• 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
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

药理学性质

• 相关基因信息: rat ... Ar(24208)

产品相关信息

• 纯度: ≥98.0%; ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.0% (titration); 98%; 99%
• 级别: analytical standard; Kosher; NI; Ph Eur; puriss.; ReagentPlus®; SAJ first grade
• 包装: ampule of 1000 mg; vial of 200 mg
• 适用性: suitable for insect cell culture
• 燃烧残渣: ≤0.1%; ≤0.1% (as SO4)
• 杂质: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• 痕量阳离子: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.001%; Na: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• 痕量阴离子: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• 药典: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to PhEur M1650000; traceable to USP 1432005
• 线性分子式: HOC6H4CO2CH3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05216922

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102341

Crystalline

Sigma Aldrich - H3647

Application
Use in studies on sterol hormones such as testerone biosynthesis.

Sigma Aldrich - W271004

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - M8911

包装
Supplied in amber screw-cap vials

Sigma Aldrich - H5501

包装
1 kg in poly bottle
5 kg in poly drum
500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 47889

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.

Toronto Research Chemicals - M325660

It is used as preservative in foods, beverages and cosmetics.

参考文献

• Goodwin, M., et al.: Science, 203, 559 (1979)