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Methylparaben

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Name Methylparaben EINECS 202-785-7
CAS No. 99-76-3 Density 1.209 g/cm3
Solubility Melting Point 125-128 °C(lit.)
Formula C8H8O3 Boiling Point 265.5 °C at 760 mmHg
Molecular Weight 152.16 Flash Point 116.4 °C
Transport Information UN 2769 Appearance white crystalline powder
Safety 26-36-24/25 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 99-76-3 (Methylparaben) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

Methyl parahydroxybenzoate (JP14);Methylester kyseliny p-hydroxybenzoove [Czech];Sodium 4-carbomethoxyphenolate;Sodium methyl p-hydroxybenzoate;Methyl p-oxybenzoate;Methyl ester of p-hydroxybenzoic acid;Methyl parahydroxybenzoate;p-Carbomethoxyphenol;Benzoic acid,4-hydroxy-,esters,methyl ester;Preserval M;Methylparaben (TN);Methylparaben sodium [USAN];Sodium, (p-carboxyphenoxy)-, methyl ester (7CI);p-Oxybenzoesauremethylester [German];Methyl-4-hydroxybenzoate;methylparaben;methyl paraben; methyl p-hydroxybenzoate;methyl para-hydroxybenzoate;Methyl p-Hydroxybenzoate(Methyl paraben);Methyl-p-hydroxybenzoate;p-Methoxycarbonylphenol;Methyl chemosept;4-Hydroxybenzoic acid, methyl ester;Methyl p-hydroxybenzoate, sodium salt;EPA Pesticide Chemical Code 061201;Methyl Butex;p-Hydroxybenzoic acid, methyl ester;component of Heb-Cort MC;Benzoic acid, p-hydroxy-, methyl ester;Methylparaben [USAN];Benzoic acid, 4-hydroxy-, methyl ester;sodium 4-methoxycarbonylphenolate;p-Hydroxybenzoic methyl ester;4-(Methoxycarbonyl)phenol;p-Hydroxybenzoic acid methyl ester;Methyl Paraben;

 

Specification

The Methylparaben, with the CAS registry number 99-76-3, is also known as Methyl p-hydroxybenzoate; 4-(Methoxycarbonyl)phenol.It belongs to the product categories of Developer;Functional Materials;Aromatics.Its EINECS number is 202-785-7.This chemical's molecular formula is C8H8O3 and molecular weight is 152.15. What's more,Its systematic name is Benzoic acid,4-hydroxy-,methyl ester.Methylparaben is readily absorbed from the gastrointestinal tract or through the skin. It is hydrolyzed to p-hydroxybenzoic acid and rapidly excreted without accumulation in the body. In a population with normal skin, methylparaben is practically non-irritating and non-sensitizing; however, allergic reactions to ingested parabens have been reported. It can be found in many of the leading skin/face products.

Physical properties about Methylparaben are: (1)ACD/LogP: 1.882; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 15.83; (6)ACD/BCF (pH 7.4): 14.11; (7)ACD/KOC (pH 5.5): 251.25; (8)ACD/KOC (pH 7.4): 223.85; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.547; (13)Molar Refractivity: 39.908 cm3; (14)Molar Volume: 125.756 cm3; (15)Surface Tension: 45.7929992675781 dyne/cm; (16)Density: 1.21 g/cm3; (17)Flash Point: 116.398 °C; (18)Enthalpy of Vaporization: 52.377 kJ/mol; (19)Boiling Point: 265.536 °C at 760 mmHg; (20)Vapour Pressure: 0.00600000005215406 mmHg at 25°C;

Uses of Methylparaben: Methylparaben is known to slow Drosophila growth rate in the larval and pupal stages. It is an antifungal that is widely used as a preservative for food, drugs, and cosmetics. Mycocten, and is commonly used as an anti-fungal agent in Drosophila food media.Methylparaben is an anti-fungal agent often used in hair gels. The compound is often found in carpules of local anaesthetic, acting as a bacteriostatic agent and preservative. Methylparaben (also called Nipigin M, Tegosept, and Mycocten) is commonly used as a fungicide in Drosophila food media. Usage of methylparaben is known to slow Drosophila growth rate in the larval and pupal stages.
The Methylparaben is harmful by inhalation, in contact with skin and if swallowed. It is Irritating to eyes,respiratory system and skin .when you use it ,wear suitable protective clothing,avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:COC(=O)c1ccc(cc1)O;
(2)Std. InChI:InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3;
(3)Std. InChIKey:LXCFILQKKLGQFO-UHFFFAOYSA-N.

The toxicity data of Methylparaben as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 3gm/kg (3000mg/kg)   FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 81, 1974.
mouse LD50 intraperitoneal 960mg/kg (960mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 260, 1956.
mouse LD50 oral > 8gm/kg (8000mg/kg) BEHAVIORAL: ATAXIA

PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 260, 1956.
mouse LD50 subcutaneous 1200mg/kg (1200mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 128, Pg. 135, 1960.
rabbit LD50 oral 6gm/kg (6000mg/kg)   FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 81, 1974.
rat LD50 subcutaneous > 500mg/kg (500mg/kg)   Clinical Toxicology. Vol. 4(2), Pg. 185, 1971.

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