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 23:32:58 UTC |
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Primary ID | FDB016822 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | cis-3-Hexenyl anthranilate |
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Description | cis-3-Hexenyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. cis-3-Hexenyl 2-aminobenzoate is a sweet, concord grape, and fruity tasting compound. Based on a literature review very few articles have been published on cis-3-Hexenyl 2-aminobenzoate. |
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CAS Number | 65405-76-7 |
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Structure | |
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Synonyms | Synonym | Source |
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cis-3-Hexenyl 2-aminobenzoic acid | Generator | (3Z)-3-Hexenyl 2-aminobenzoate | HMDB | (Z)-3-Hexenyl anthranilate | HMDB | (Z)-Hex-3-enyl anthranilate | HMDB | 1-(2-Aminobenzoate)(3Z)-3-hexen-1-ol | HMDB | 2-Aminobenzoate(3Z)-3-hexen-1-ol | HMDB | 2-Aminobenzoate(Z)-3-hexen-1-ol | HMDB | 2-Aminobenzoate(Z)-3-hexen-ol | HMDB | 3-Hexen-1-yl 2-aminobenzoate | HMDB | cis-3-Hexenyl anthranilate | HMDB | cis-Hex-3-enyl anthranilate | HMDB | FEMA 3925 | HMDB | (3Z)-Hex-3-en-1-yl 2-aminobenzoic acid | Generator | cis-3-Hexenyl anthranilic acid | Generator | 3-Hexen-1-ol, 1-(2-aminobenzoate), (3Z)- | biospider | 3-Hexen-1-ol, 2-aminobenzoate, (3Z)- | biospider | 3-Hexen-1-ol, 2-aminobenzoate, (Z)- | biospider | 3-Hexen-ol, 2-aminobenzoate, (Z)- | biospider | cis-3-Hexenyl 2-aminobenzoate | db_source |
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Predicted Properties | |
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Chemical Formula | C13H17NO2 |
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IUPAC name | (3Z)-hex-3-en-1-yl 2-aminobenzoate |
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InChI Identifier | InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3- |
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InChI Key | VZWCCPAVZNSCEO-ARJAWSKDSA-N |
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Isomeric SMILES | CC\C=C/CCOC(=O)C1=CC=CC=C1N |
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Average Molecular Weight | 219.2796 |
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Monoisotopic Molecular Weight | 219.125928793 |
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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 | Biological location: Source: |
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Role | Industrial application: 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 71.21%; H 7.81%; N 6.39%; O 14.59% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp5 160° | 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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Predicted GC-MS | cis-3-Hexenyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-6900000000-1423ce6d0eebb34d4330 | Spectrum | Predicted GC-MS | cis-3-Hexenyl 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 | splash10-00di-3390000000-320579a662eeee5ad1e1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0089-9320000000-34d95b386c17cfe737f2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fxx-9100000000-f1f81d90f141df95fd86 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-4390000000-4d57917174842eb19bbe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ko-9720000000-ebe12cb49fbef011395e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-886514a7cbd98d904705 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kf-9160000000-7b4694c5ec7f5f3b3f3b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-6705a7f26036002f8de0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-b456c72816be7a15b0f7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0930000000-d2227ea468f128989516 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-dffbdd26a7eacdc1477b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9300000000-34bd8e9499fa9ef07026 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4522640 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5372353 |
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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 | HMDB37694 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLS86-X:KTL24-T |
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EAFUS ID | 1649 |
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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 | rw1026681 |
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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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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| concord grape |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| jasmin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| orange flower |
- 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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