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99-76-3

99-76-3 Structure

99-76-3 Structure
IdentificationMore
[Name]

Methylparaben
[CAS]

99-76-3
[Synonyms]

4-(carbomethoxy)phenol
4-HYDROXYBENZOIC ACID METHYL ESTER
4-HYDROXYBENZOIC ACID METYL ESTER
4-(methoxycarbonyl)phenol
AKOS BBS-00004393
FEMA 2710
metaben
methaben
METHYL 4-HYDROXYBENZOATE
methyl butex
METHYLIS PARAHYDROXYBENZOAS
METHYLPARABEN
Methyl parasept
METHYL P-HYDROXYBENZOATE
NIPAGIN
NIPAGIN PLAIN
P-HYDROXYBENZOIC ACID METHYL ESTER
RARECHEM AL BF 0098
4-hydroxy-benzoicacimethylester
Abiol
[EINECS(EC#)]

202-785-7
[Molecular Formula]

C8H8O3
[MDL Number]

MFCD00002352
[Molecular Weight]

152.15
[MOL File]

99-76-3.mol
Chemical PropertiesBack Directory
[Appearance]

white crystalline powder
[Melting point ]

125-128 °C(lit.)
[mp ]

125-128 °C(lit.)
[Boiling point ]

298.6 °C
[bp ]

298.6 °C
[density ]

1,46g/cm
[refractive index ]

1.4447 (estimate)
[FEMA ]

2710
[Fp ]

280°C
[storage temp. ]

0-6°C
[solubility ]

ethanol: soluble0.1M, clear, colorless
[form ]

Crystalline Powder
[color ]

White to almost white
[Stability:]

Stable. Incompatible with strong oxidizing agents, strong bases.
[Water Solubility ]

Slightly soluble in water.
[FreezingPoint ]

131℃
[Merck ]

14,6107
[BRN ]

509801
[InChIKey]

LXCFILQKKLGQFO-UHFFFAOYSA-N
[Contact allergens]

This substance is one of the parabens family. Parabens are esters formed by p-hydroxybenzoic acid and an alcohol. They are largely used as biocides in cosmetics and toiletries, medicaments, or food. They have synergistic power with other biocides. Parabens can induce allergic contact dermatitis, mainly in chronic dermatitis and wounded skin.
[Uses]

Methylparaben is an antimicrobial agent which is a white free-flowing powder. it is active against yeast and molds over a wide ph range. see parabens.
[Uses]

parabens is one of the most commonly used group of preservatives in the cosmetic, pharmaceutical, and food industries. Parabens provide bacteriostatic and fungistatic activity against a diverse number of organisms, and are considered safe for use in cosmetics, particularly in light of their low sensitizing potential. An evaluation of preservatives for use in leave-on cosmetic preparations lists parabens among the least sensitizing. The range of concentrations used in cosmetics varies between 0.03 and 0.30 percent, depending on the conditions for use and the product to which the paraben is added.
[CAS DataBase Reference]

99-76-3(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzoic acid, 4-hydroxy-, methyl ester(99-76-3)
[EPA Substance Registry System]

99-76-3(EPA Substance)
Hazard InformationBack Directory
[Uses]

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

As preservative in foods, beverages and cosmetics.
[Definition]

ChEBI: A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blu berries.
[Hazard]

Toxic. Use in foods restricted to 0.1%.
Safety DataBack Directory
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S24/25:Avoid contact with skin and eyes .
[RIDADR ]

UN 2769
[WGK Germany ]

1
[RTECS ]

DH2450000
[TSCA ]

Yes
[HS Code ]

29182930
[Hazardous Substances Data]

99-76-3(Hazardous Substances Data)
Raw materials And Preparation ProductsBack Directory
【Raw materials】

Methanol-->4-Hydroxybenzoic acid-->Benzoic acid, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, methyl ester-->Benzoic acid, 4-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester-->RARECHEM AL BF 0237-->methyl 4-(trifluoromethylsulfonyloxy)benzoate-->methyl 4-(but-3-enyloxy)benzoate-->METHYL 4-ACETOXYBENZOATE-->4-(METHOXYCARBONYL)PHENYLBORONIC ACID-->METHYL 4-BENZYLOXYBENZOATE
【Preparation Products】

3-Cyano-4-hydroxybenzoic acid-->LCP polybenzoxazole liquid crystal-->4-(2-MORPHOLIN-4-YL-ETHOXY)-BENZOIC ACID-->4-ISOPROPOXYBENZOIC ACID-->4-(4-Phenylbutoxy)benzoic acid-->Methyl 3-hydroxybenzoate
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

4-Hydroxybenzoic acid methyl ester(99-76-3).msds
Questions And AnswerBack Directory
[Chemical properties]

Methylparaben is a colourless crystalline powder that is odourless or has a faint characteristic odour and a slight burning taste. Slightly soluble in water, easily soluble in ethanol, ether, acetone and other organic solvents.One gram dissolves in 2.5 ml ethanol, in about 4 ml of propylene glycol, and in 400 ml of water at 25°C or about 50 ml of water at 80 a C. It is permissible at levels up to 0.1 % in soft drinks, non-leavened bakery products, and other products where it is generally used as a fungistat. From 1000 to 4000 ppm are required to inhibit Gram-positive bacteria. Like the benzoates, its effectiveness increases with decreasing pH.
Methylparaben
Methylparaben can by assayed by placing 2 g in a flask and adding 40.0 ml of I N NaOH (with rinsing of sides of flask with water). With a watch glass cover in place, boil gently for I h and cool. Add five drops of bromthymol blue T.S., and titrate the excess NaOH with 1 N H2S04 to pH 6.5 by matching the colour of pH 6.5 phosphate buffer containing the same proportion of indicator. Each ml of 1 N NaOH = 152.2 mg of methylparaben (National Academy of Sciences, 1963).
[Uses]

Methylparaben is the ester of methyl alcohol and p-hydroxybenzoic acid, It is a bacteriostatic agent and preservative that was added to local anesthetic agents without vasoconstrictors before 1984 to prevent bacterial growth.Allergic reactions developed from repeated exposures to parabens led to the removal of this agent from dental anesthetic solutions.
Similar products produced by similar production methods, like ethyl p-hydroxybenzoate (paraben B) and propyl p-hydroxybenzoate (Nepalese c), are also disinfectant preservatives.The products are irritating to the skin.
[Content analysis]

Method one: determinate according to the content analysis method in "butyl p-hydroxybenzoate (07002)". Per mL 1 mol/L sodium hydroxide is equivalent to the product (C8H8O3) 152.2mg.
Method two: Take 0.1 g (accurate to 1 mg) of the sample previously dried on silica gel for 5 h and move into a 300 ml flask with a glass plug. Plus l mol/L sodium hydroxide 10ml, heated in the water bath for 15min. After cooling, add 0.1mol/L potassium bromate 0.00ml, potassium bromide 5.0g and l mol/L hydrochloric acid 30ml. Put 15min in the dark room after sealing. Add potassium iodide 1 g, shake the flask vigorously, with 0.1mol/L sodium thiosulfate titration, with starch test solution (TS-235) as an indicator. Per ml 0.1mol/L potassium bromate is equivalent to the product (C8H8O3) 25.36mg.
[Toxicity]

ADI 0~10mg/kg(FAO/WHO,2001).
GRAS(FDA,§184.1490,2000).
LD503000mg/kg(Dog, mouth)
[Utilization limitation]

FAO/WHO (1984): Jam, jelly, 1000mg/kg (single or with benzoate, sorbic acid and potassium sorbate).
EEC(1990,mg/kg): For use in pigment solutions, flavor syrups, coffee extracts, frozen drinks, fruit, glucose and soft drinks, pickled fish, salad, sauce, snack food, concentrated soup and so on, limited to GMP; Beer 70; Snack cereals and soup concentrate 175, the same as "07018 p-hydroxybenzoate".
HACSG is listed as a restricted list.
FDA,§184.1490(2000):0.1%.
[Preparation]

The drug is esterified with p-hydroxybenzoic acid and methanol. The p-hydroxybenzoic acid was added to excess methanol to dissolve, stirring and adding concentrated sulfuric acid slowly. After heating and refluxing 10h, pour into the water to precipitate crystallization, then washed with water, sodium carbonate solution and water, finally obtain the crude product. Recrystallize from water or 25% ethanol to obtain finished product. The yield was 85%. Raw material consumption (kg/t): p-hydroxybenzoic acid 1200, methanol 1000.
[Category]

Toxic Chemicals
[Toxic grading]

Moderate toxicity
[Acute toxicity]

Abdomen-mouse LD50: 960 mg/kg
[Flammability hazard characteristics]

Combustible, excretes spicy smoke from fireground
[Storage]

Ventilated , low temperature and dry warehouse.
[Extinguishing agent]

Water, carbon dioxide, dry powder, sand.
Spectrum DetailBack Directory
[Spectrum Detail]

Methylparaben(99-76-3) IR2
Methylparaben(99-76-3) 1H NMR
Methylparaben(99-76-3) MS
Methylparaben(99-76-3) Raman
Methylparaben(99-76-3) IR1
Methylparaben(99-76-3) 13C NMR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

Methyl 4-hydroxybenzoate, 99%(99-76-3)
[Alfa Aesar]

Methyl 4-hydroxybenzoate, 99%(99-76-3)
[Sigma Aldrich]

99-76-3(sigmaaldrich)
[TCI AMERICA]

Methyl 4-Hydroxybenzoate,>99.0%(LC)(T)(99-76-3)
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