Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2012-09-11 17:50:34 UTC |
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Update Date | 2023-02-21 17:22:23 UTC |
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HMDB ID | HMDB0032572 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methylparaben |
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Description | Methylparaben, also known as methyl 4-hydroxybenzoate or p-carbomethoxyphenol, 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. Methylparaben is an antimicrobial agent, preservative, and flavouring agent. methylparaben has been detected, but not quantified, in a few different foods, such as alcoholic beverages, saffrons, and fruits (particularly blueberries). It is also a constituent of cloudberry, yellow passion fruit, white wine, botrytized wine, and Bourbon vanilla. Methylparaben is the most frequently used antimicrobial preservative in cosmetics. |
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Structure | InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 |
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Synonyms | Value | Source |
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4-Hydroxybenzoic acid methyl ester | ChEBI | e 218 | ChEBI | e218 | ChEBI | FEMA no. 2710 | ChEBI | INS no. 218 | ChEBI | INS number 218 | ChEBI | Maseptol | ChEBI | Metaben | ChEBI | Methaben | ChEBI | Methyl butex | ChEBI | Methyl chemosept | ChEBI | Methyl p-hydroxybenzoate | ChEBI | Methyl paraben | ChEBI | Methyl parahydroxybenzoate | ChEBI | Metoxyde | ChEBI | Moldex | ChEBI | Nipagin | ChEBI | p-Carbomethoxyphenol | ChEBI | p-Hydroxybenzoic acid methyl ester | ChEBI | p-Methoxycarbonylphenol | ChEBI | p-Oxybenzoesauremethylester | ChEBI | Paridol | ChEBI | Preserval | ChEBI | Septos | ChEBI | Solbrol | ChEBI | Tegosept m | ChEBI | 4-Hydroxybenzoate methyl ester | Generator | Methyl p-hydroxybenzoic acid | Generator | Methyl parahydroxybenzoic acid | Generator | p-Hydroxybenzoate methyl ester | Generator | Methyl-4-hydroxybenzoate | MeSH | Methylparaben, sodium salt | MeSH | 4-(Methoxycarbonyl)phenol | HMDB | Benzoic acid, 4-hydroxy-, methyl ester | HMDB | Benzoic acid, P-hydroxy-, methyl ester | HMDB | Methyl 4-hydroxybenzoate | HMDB | Methyl ester OF P-hydroxybenzoic acid | HMDB | Methyl P-oxybenzoate | HMDB | Methyl parasept | HMDB | Methyl-P-hydroxybenzoate | HMDB | Nipagin m | HMDB | P-Hydroxybenzoic acid, methyl ester | HMDB | P-Hydroxybenzoic methyl ester | HMDB | 4-(Carbomethoxy)phenol | HMDB | 4-Hydroxymethyl benzoate | HMDB | Methyl 4-(3'-butenyloxy)benzoate | HMDB | Methylparaben | HMDB |
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Chemical Formula | C8H8O3 |
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Average Molecular Weight | 152.1473 |
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Monoisotopic Molecular Weight | 152.047344122 |
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IUPAC Name | methyl 4-hydroxybenzoate |
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Traditional Name | paraben |
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CAS Registry Number | 99-76-3 |
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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 | 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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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Methylparaben EI-B (Non-derivatized) | splash10-00di-4900000000-5aa5692082b66b714b5d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methylparaben EI-B (Non-derivatized) | splash10-00di-5900000000-f3eccc0d6c2c948bd57b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methylparaben EI-B (Non-derivatized) | splash10-00di-4900000000-c5ef5603a5b5d1102f5a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methylparaben EI-B (Non-derivatized) | splash10-00di-4900000000-5aa5692082b66b714b5d | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methylparaben EI-B (Non-derivatized) | splash10-00di-5900000000-f3eccc0d6c2c948bd57b | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methylparaben EI-B (Non-derivatized) | splash10-00di-4900000000-c5ef5603a5b5d1102f5a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylparaben GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-5900000000-3ed4794b0abcfd130f36 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylparaben GC-MS (1 TMS) - 70eV, Positive | splash10-00di-4920000000-b5bddbd000212b52d3e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylparaben GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00di-7900000000-42b2fb742e91f0c75f63 | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 30V, Negative-QTOF | splash10-0udr-0900000000-2e50ec52313e18cddbd0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 15V, Negative-QTOF | splash10-0udr-0900000000-10b0539cab1169d8d877 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOF | splash10-0udi-0900000000-18832133304ba4fb9e27 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOF | splash10-0f79-0900000000-0b84609baab26de4dd17 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOF | splash10-00di-0900000000-8dd837e3f62c0c1bb90f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOF | splash10-0udi-0900000000-6e5b508b9a7aa3ae3ea9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 30V, Positive-QTOF | splash10-00di-0900000000-a99eaeac5b2d2031b644 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOF | splash10-00di-0900000000-b8bc0a1cc6a62794b7d3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 45V, Negative-QTOF | splash10-0f79-1900000000-98d502286eb47c703f64 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 60V, Negative-QTOF | splash10-052v-5900000000-f008414f1c229258c408 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 90V, Negative-QTOF | splash10-0a4j-9700000000-c0da5ed12872161ea30e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylparaben 75V, Negative-QTOF | splash10-052e-9800000000-03597a1112a480b91d5e | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOF | splash10-0udi-0900000000-e340d9e85783b175426e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOF | splash10-0uk9-0900000000-9f98d629ade444f4fbb1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOF | splash10-00dl-9500000000-32f5caf98f5ad60ffa16 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOF | splash10-0udi-0900000000-781a1ddebbdbcc9b39ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOF | splash10-0udi-0900000000-41cbbcb3f2de007616e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 40V, Negative-QTOF | splash10-014i-7900000000-f51bfe0dca5a352b0e11 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOF | splash10-0udl-4900000000-451d57a2406f81d363f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOF | splash10-0f6x-9800000000-453b731412b66bd167b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 40V, Negative-QTOF | splash10-0006-9000000000-d769e0c585862a832e3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOF | splash10-0fk9-3900000000-8d3ee021fb805c23c70b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOF | splash10-00dl-7900000000-4bf7eb7a4760f26e6a1d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOF | splash10-01bc-9300000000-c6070b01c1557c130f49 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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