Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:40 UTC |
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Update date | 2015-07-20 23:32:57 UTC |
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Primary ID | FDB016821 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Allyl anthranilate |
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Description | 2-Propenyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Propenyl 2-aminobenzoate is a floral, grape, and green tasting compound. Based on a literature review very few articles have been published on 2-Propenyl 2-aminobenzoate. |
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CAS Number | 7493-63-2 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Propenyl 2-aminobenzoic acid | Generator | 2-Propen-1-yl 2-aminobenzoate | HMDB | 2-Propen-1-yl anthranilate | HMDB | Allyl 2-aminobenzoate | HMDB | Allyl anthranilate | HMDB | Allyl O-aminobenzoate | HMDB | Anthranilic acid, allyl ester | HMDB | Anthranilic acid, allyl ester (8ci) | HMDB | Benzoic acid, 2-amino-, 2-propenyl ester | HMDB | Vinyl carbinyl anthranilate | HMDB | Prop-2-en-1-yl 2-aminobenzoic acid | Generator | Allyl anthranilic acid | Generator | 2-Propenyl 2-aminobenzoate | db_source | Allyl o-aminobenzoate | biospider | FEMA 2020 | db_source |
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Predicted Properties | |
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Chemical Formula | C10H11NO2 |
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IUPAC name | prop-2-en-1-yl 2-aminobenzoate |
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InChI Identifier | InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2 |
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InChI Key | UCANFCXAKYMFGA-UHFFFAOYSA-N |
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Isomeric SMILES | NC1=CC=CC=C1C(=O)OCC=C |
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Average Molecular Weight | 177.1998 |
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Monoisotopic Molecular Weight | 177.078978601 |
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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
- Vinylogous amide
- Amino acid or derivatives
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 67.78%; H 6.26%; N 7.90%; O 18.06% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp2 105° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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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GC-MS | Allyl anthranilate, non-derivatized, GC-MS Spectrum | splash10-0103-3900000000-12a46495a65d9dee99e0 | Spectrum | GC-MS | Allyl anthranilate, non-derivatized, GC-MS Spectrum | splash10-01dl-7900000000-b1419121142cd4687b33 | Spectrum | GC-MS | Allyl anthranilate, non-derivatized, GC-MS Spectrum | splash10-0103-3900000000-12a46495a65d9dee99e0 | Spectrum | GC-MS | Allyl anthranilate, non-derivatized, GC-MS Spectrum | splash10-01dl-7900000000-b1419121142cd4687b33 | Spectrum | Predicted GC-MS | Allyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-9400000000-75ed8033f672d4836b7b | Spectrum | Predicted GC-MS | Allyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Allyl anthranilate, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01tc-3900000000-293d19497d1ce9de67a6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9400000000-1f6caf2e4cf352ac7e22 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-0a86d2a7c694d759049c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-3900000000-8b065f796a9a1be1ad0f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-8900000000-af5f5d929c8b4ce3db27 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-0cc8276ac3562d5184db | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-44c1c438f145d51074dd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1900000000-95280826d65ad3d1bf69 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-ec952da2bcda5a766b4d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-054x-7900000000-d6e9ef0e5ce849a25ca1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-eef4c1f804c025cbb978 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-eef4c1f804c025cbb978 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 22541 |
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ChEMBL ID | CHEMBL1606698 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 24116 |
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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 | Not Available |
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HMDB ID | HMDB37693 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLS86-X:KTL18-U |
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EAFUS ID | 94 |
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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 | rw1002291 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| leaf |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| grape |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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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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