methyl 4-hydroxybenzoate

• ChemBase ID: 102614
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxybenzoate
• IUPAC Traditional name: paraben
• Synonyms: 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; 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

Database IDs

• CAS Number: 99-76-3
• EC Number: 202-785-7
• MDL Number: MFCD00002352
• Beilstein Number: 509801
• Merck Index: 146107
• PubChem SID: 24901279; 24878967; 24871585; 24895585; 24897298; 24895757; 162088712; 24878970
• PubChem CID: 7456
• CHEMBL: 325372
• Chemspider ID: 7176
• FEMA ID: 2710
• KEGG ID: D01400
• Unique Ingredient Identifier: A2I8C7HI9T
• Wikipedia Title: Methylparaben
• Council of Europe Number: 657c
• E Number: E218

CALCULATED PROPERTIES

• Acid pKa: 8.503116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6727294
• LogD (pH = 7.4): 1.6404235
• Log P: 1.6731575
• Molar Refractivity: 40.0642 cm^3
• Polarizability: 15.368939 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; ethanol: soluble0.1 M, clear, colorless; Methanol
• Apperance: crystalline; Powder; White Solid
• Melting Point: 125-128 °C; 125-128 °C(lit.); 125-128°C; 127-129°C; 131°C
• Boiling Point: 270°C; 270-280°C; ca 280°C dec.

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: DH2450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H303; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥98.0%; ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.0% (titration); 98%; 99%
• Grade: analytical standard; Kosher; NI; Ph Eur; puriss.; ReagentPlus®; SAJ first grade
• Packaging: ampule of 1000 mg; vial of 200 mg
• Suitability: suitable for insect cell culture
• Ignition Residue: ≤0.1%; ≤0.1% (as SO4)
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: 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%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to PhEur M1650000; traceable to USP 1432005
• Linear Formula: HOC6H4CO2CH3
• Classification: Genuine Natural Compounds

DETAILS

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

Packaging
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.

REFERENCES

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