Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:38 UTC |
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Update date | 2019-11-26 03:04:55 UTC |
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Primary ID | FDB011417 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Phenylpropyl acetate |
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Description | 3-Phenylpropyl acetate, also known as hydrocinnamyl acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropyl acetate is a sweet, balsam, and bitter tasting compound. 3-Phenylpropyl acetate is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum). 3-Phenylpropyl acetate has also been detected, but not quantified in, several different foods, such as alcoholic beverages, chinese cinnamons (Cinnamomum aromaticum), fruits, and muskmelons (Cucumis melo). This could make 3-phenylpropyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Phenylpropyl acetate. |
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CAS Number | 122-72-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Hydrocinnamyl acetate | Kegg | Hydrocinnamyl acetic acid | Generator | 3-Phenylpropyl acetic acid | Generator | (3-Acetoxypropyl)benzene | HMDB | 1-Acetoxy-3-phenylpropane | HMDB | 1-Propanol, 3-phenyl-, acetate | HMDB | 3-Acetoxy-1-phenylpropane | HMDB | 3-Phenyl-1-propanol, acetate | HMDB | 3-Phenyl-1-propyl acetate | HMDB | Benzenepropanol, 1-acetate | HMDB | Benzenepropanol, acetate | HMDB | Benzenepropyl acetate | HMDB | FEMA 2890 | HMDB | laquo gammaraquo -Phenylpropyl acetate | HMDB | Phenylpropyl acetate | HMDB | «gamma»-phenylpropyl acetate | biospider | 3-Phenylpropyl acetate | db_source | Laquo gammaraquo -phenylpropyl acetate | HMDB |
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Predicted Properties | |
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Chemical Formula | C11H14O2 |
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IUPAC name | 3-phenylpropyl acetate |
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InChI Identifier | InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 |
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InChI Key | JRJGKUTZNBZHNK-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)OCCCC1=CC=CC=C1 |
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Average Molecular Weight | 178.2277 |
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Monoisotopic Molecular Weight | 178.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 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 74.13%; H 7.92%; O 17.95% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.05 74° | 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 | d254 1.01 | DFC |
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Refractive Index | n20D 1.4990 | DFC |
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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 | 3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum | splash10-014i-4900000000-c81ecf44d44f2a4f762f | Spectrum | GC-MS | 3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-4900000000-88035a3fdb2f5791bea9 | Spectrum | GC-MS | 3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-6900000000-37831f4980d74f7589d5 | Spectrum | GC-MS | 3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum | splash10-014i-4900000000-c81ecf44d44f2a4f762f | Spectrum | GC-MS | 3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-4900000000-88035a3fdb2f5791bea9 | Spectrum | GC-MS | 3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum | splash10-014l-6900000000-37831f4980d74f7589d5 | Spectrum | Predicted GC-MS | 3-Phenylpropyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-ab6da2f371bcb3642272 | Spectrum | Predicted GC-MS | 3-Phenylpropyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Phenylpropyl acetate, 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 | splash10-004i-1900000000-c82eb511ff256437184e | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2900000000-147583abcd97452349d6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-f654e098d65302179401 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-3900000000-b6598a77646f0ed4eb77 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9400000000-897b15af3830f0ac70cb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9100000000-eda29dbd870d3599cdcc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9200000000-150ed1ad00d4968c8659 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9200000000-4d22694ec7b837caa51f | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-addddde8b8293250d3bc | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05mo-4900000000-110dceac8e3dd5b6b00d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kf-9500000000-8b6aff48b6de2a29cd1c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-63327ba5e0b484ea4e8b | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 28966 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C17663 |
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Pubchem Compound ID | 31226 |
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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 | HMDB33386 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDZ15-U:GOK00-D |
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EAFUS ID | 3021 |
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Dr. Duke ID | PHENYLPROPYL-ACETATE|3-PHENYL-PROPYL-ACETATE |
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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 | rw1015191 |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| storax |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cinnamon |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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