Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:31:49 UTC |
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Update date | 2015-10-09 22:33:11 UTC |
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Primary ID | FDB023574 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzocaine |
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Description | A surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings.; Benzocaine is a local anesthetic commonly used as a topical pain reliever. It is the active ingredient in many over-the-counter analgesic ointments. Benzocaine is an ester, a compound made from the organic acid PABA (para-aminobenzoic acid) and ethanol. The process in which this ester is created is known as Fischer esterification. [HMDB] |
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CAS Number | 94-09-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H11NO2 |
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IUPAC name | ethyl 4-aminobenzoate |
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InChI Identifier | InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 |
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InChI Key | BLFLLBZGZJTVJG-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)C1=CC=C(N)C=C1 |
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Average Molecular Weight | 165.1891 |
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Monoisotopic Molecular Weight | 165.078978601 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Aminobenzoic acid or derivatives
- Benzoate ester
- Benzoyl
- Aniline or substituted anilines
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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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Disposition | Source: Route of exposure: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-00xr-6900000000-0594451f3b181ab3c883 | 2014-09-20 | View Spectrum | GC-MS | Benzocaine, 1 TMS, GC-MS Spectrum | splash10-00dl-0980000000-9bd6d020be04ce49bd3e | Spectrum | GC-MS | Benzocaine, non-derivatized, GC-MS Spectrum | splash10-00di-4900000000-9341302295e361a20bfd | Spectrum | GC-MS | Benzocaine, non-derivatized, GC-MS Spectrum | splash10-0109-9400000000-8e31c925b871e0f0299e | Spectrum | GC-MS | Benzocaine, non-derivatized, GC-MS Spectrum | splash10-0109-9400000000-c755b4e5336a2867357e | Spectrum | GC-MS | Benzocaine, non-derivatized, GC-MS Spectrum | splash10-01b9-1900000000-a811093acfd0672fece6 | Spectrum | GC-MS | Benzocaine, non-derivatized, GC-MS Spectrum | splash10-014i-0900000000-49302e8e4fd5158a36da | Spectrum | GC-MS | Benzocaine, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-dcd2847110af7c87bf18 | Spectrum | GC-MS | Benzocaine, non-derivatized, GC-MS Spectrum | splash10-00dl-0980000000-9bd6d020be04ce49bd3e | Spectrum | Predicted GC-MS | Benzocaine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3900000000-8d1e571ebb0276875b64 | Spectrum | Predicted GC-MS | Benzocaine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-00kr-0900000000-b54aebb77e7a69ada07c | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-014i-5900000000-ce90658bd0fc66df820d | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-03xu-9100000000-5179b7804d2c59e71aa4 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive | splash10-00di-4900000000-9341302295e361a20bfd | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7) , Positive | splash10-0109-9400000000-8e31c925b871e0f0299e | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6D) , Positive | splash10-0109-9400000000-c755b4e5336a2867357e | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positive | splash10-01b9-1900000000-57d39b512bc5bdbb4987 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - CI-B (HITACHI M-60) , Positive | splash10-014i-0900000000-49302e8e4fd5158a36da | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (JEOL JMS-DX-300) , Positive | splash10-00di-5900000000-dcd2847110af7c87bf18 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-014i-0900000000-a0f10abbe67842c2c958 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-00du-5900000000-43a89461a4d9cc5d1409 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-00dl-9600000000-049e2653cbbf24aaf010 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-002f-9100000000-6fbc7720b326773643af | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-00ou-9000000000-d7f7622c3a270c5ffcbb | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-000i-5900100000-72ac4bcb64db0d25261e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-014i-0900000000-e061a0f4172b47a8bd22 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00du-5900000000-54757e57c91d3eaa1976 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00dl-9600000000-049e2653cbbf24aaf010 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-002f-9100000000-e16fc2db7a632fc6f4da | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0900000000-4479c2a548f4aa1aa697 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-0900000000-45723c7ad554a9d56bd1 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-fab7bee6cbcfbc918d9c | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-477a27b8617485132384 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xr-3900000000-df3eaaf30a4e906fb038 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9400000000-e9f4c1de93ac2ce072b4 | 2017-07-26 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 13854242 |
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ChEMBL ID | CHEMBL278172 |
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KEGG Compound ID | C07527 |
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Pubchem Compound ID | 2337 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB01086 |
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HMDB ID | HMDB04992 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Benzocaine |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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