Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:37 UTC |
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Update date | 2019-11-27 17:18:23 UTC |
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Primary ID | FDB011409 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | cis-3-Hexenyl benzoate |
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Description | (3Z)-Hex-3-en-1-yl benzoate, also known as 3-hexenyl ester(Z)-benzoic acid or (3z)-hex-3-en-1-yl benzoate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid (3Z)-Hex-3-en-1-yl benzoate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa) (3Z)-Hex-3-en-1-yl benzoate is a balsam, fatty, and floral (3Z)-Hex-3-en-1-yl benzoate has been detected, but not quantified in, fruits and tea. This could make (3Z)-hex-3-en-1-yl benzoate a potential biomarker for the consumption of these foods. |
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CAS Number | 25152-85-6 |
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Structure | |
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Synonyms | Synonym | Source |
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(3Z)-Hex-3-en-1-yl benzoic acid | Generator | (3Z)-3-Hexenyl benzoate | HMDB | (Z)-3-Hexen-1-ol benzoate | HMDB | (Z)-3-Hexen-1-yl benzoate | HMDB | (Z)-3-Hexen-1-yl-benzoate | HMDB | 3-Hexenyl ester(Z)-benzoic acid | HMDB | Benzoic acid cis-3-hexenyl ester | HMDB | cis-3-HEXENYLBENZOATE | HMDB | cis-Hexenyl-3-benzoate | HMDB | FEMA 3688 | HMDB | Hex-3(Z)-enyl benzoate | HMDB | Z-Hex-3-en-1-yl benzoate | HMDB | Benzoic acid, 3-hexenyl ester, (Z)- | biospider | cis-3-Hexenyl benzoate | db_source | Z-hex-3-en-1-yl benzoate | biospider |
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Predicted Properties | |
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Chemical Formula | C13H16O2 |
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IUPAC name | (3Z)-hex-3-en-1-yl benzoate |
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InChI Identifier | InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3- |
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InChI Key | BCOXBEHFBZOJJZ-ARJAWSKDSA-N |
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Isomeric SMILES | CC\C=C/CCOC(=O)C1=CC=CC=C1 |
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Average Molecular Weight | 204.2649 |
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Monoisotopic Molecular Weight | 204.115029756 |
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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 | - Benzoate ester
- Benzoyl
- 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 | Not Available |
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Ontology |
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Disposition | Route of exposure: 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 76.44%; H 7.89%; O 15.67% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp6 134-135° | 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 | d15 1.01 | DFC |
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Refractive Index | n20D 1.5056 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 4519192 |
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ChEMBL ID | CHEMBL3182851 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5367706 |
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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 | HMDB33379 |
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CRC / DFC (Dictionary of Food Compounds) ID | GPT98-M:GOD80-S |
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EAFUS ID | 1650 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00029345 |
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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 | rw1001381 |
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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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fresh |
- 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.
| 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.
| orchid |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fatty |
- 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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