Record Information |
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Version | 2.0 |
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Creation Date | 2014-08-29 04:48:27 UTC |
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Update Date | 2014-12-24 20:26:35 UTC |
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Accession Number | T3D3977 |
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Identification |
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Common Name | Methylparaben |
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Class | Small Molecule |
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Description | Methylparaben is found in alcoholic beverages. Methylparaben is an antimicrobial agent, preservative, flavouring agent. Methylparaben is a constituent of cloudberry, yellow passion fruit, white wine, botrytised wine and Bourbon vanilla. Methylparaben has been shown to exhibit anti-microbial function Methylparaben belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. (1). |
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Compound Type | - Ester
- Ether
- Flavouring Agent
- Food Additive
- Food Toxin
- Household Toxin
- Industrial/Workplace Toxin
- Metabolite
- Natural Compound
- Organic Compound
- Plant Toxin
- Preservative
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Chemical Structure | |
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Synonyms | Synonym | 4-(Methoxycarbonyl)phenol | 4-Hydroxybenzoic acid methyl ester | Benzoic acid, 4-hydroxy-, methyl ester | Benzoic acid, p-hydroxy-, methyl ester | Methyl 4-hydroxybenzoate | Methyl ester of p-hydroxybenzoic acid | Methyl p-hydroxybenzoate | Methyl p-oxybenzoate | Methyl paraben | Methyl parahydroxybenzoate | Methyl parasept | Methyl-p-hydroxybenzoate | Nipagin M | P-Carbomethoxyphenol | P-Hydroxybenzoic acid methyl ester | P-Hydroxybenzoic acid, methyl ester | P-Hydroxybenzoic methyl ester | P-Methoxycarbonylphenol | Tegosept M |
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Chemical Formula | C8H8O3 |
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Average Molecular Mass | 152.147 g/mol |
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Monoisotopic Mass | 152.047 g/mol |
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CAS Registry Number | 99-76-3 |
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IUPAC Name | methyl 4-hydroxybenzoate |
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Traditional Name | paraben |
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SMILES | COC(=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 |
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InChI Key | InChIKey=LXCFILQKKLGQFO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | p-Hydroxybenzoic acid alkyl esters |
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Alternative Parents | |
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Substituents | - P-hydroxybenzoic acid alkyl ester
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | |
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Biological Roles | |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | 131°C | Boiling Point | Not Available | Solubility | 2.5 mg/mL at 25°C | LogP | 1.96 |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00di-4900000000-5aa5692082b66b714b5d | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00di-5900000000-f3eccc0d6c2c948bd57b | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00di-4900000000-c5ef5603a5b5d1102f5a | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00di-4900000000-5aa5692082b66b714b5d | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00di-5900000000-f3eccc0d6c2c948bd57b | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-00di-4900000000-c5ef5603a5b5d1102f5a | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-5900000000-3ed4794b0abcfd130f36 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00di-4920000000-b5bddbd000212b52d3e3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-e340d9e85783b175426e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0900000000-9f98d629ade444f4fbb1 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9500000000-32f5caf98f5ad60ffa16 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-781a1ddebbdbcc9b39ad | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-41cbbcb3f2de007616e9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-7900000000-f51bfe0dca5a352b0e11 | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-00di-7900000000-42b2fb742e91f0c75f63 | JSpectraViewer | MoNA | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | Methylparaben is found in alcoholic beverages. |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32572 |
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PubChem Compound ID | 7456 |
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ChEMBL ID | CHEMBL325372 |
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ChemSpider ID | 7176 |
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KEGG ID | Not Available |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | 31835 |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | MPB |
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ACToR ID | Not Available |
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Wikipedia Link | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | T3D3977.pdf |
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General References | - Gupta S, Kaisheva E: Development of a multidose formulation for a humanized monoclonal antibody using experimental design techniques. AAPS PharmSci. 2003;5(2):E8. [12866935 ]
- Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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