Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:45 UTC |
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Update date | 2015-07-20 23:16:08 UTC |
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Primary ID | FDB015268 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Phenylpropyl hexanoate |
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Description | 3-Phenylpropyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Phenylpropyl hexanoate. |
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CAS Number | 6281-40-9 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Phenylpropyl hexanoic acid | Generator | Hexanoic acid, 3-phenylpropyl ester | HMDB | 3-Phenylpropyl hexanoate | db_source |
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Predicted Properties | |
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Chemical Formula | C15H22O2 |
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IUPAC name | 3-phenylpropyl hexanoate |
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InChI Identifier | InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3 |
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InChI Key | RSOGLEKUVSFLMO-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC(=O)OCCCC1=CC=CC=C1 |
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Average Molecular Weight | 234.334 |
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Monoisotopic Molecular Weight | 234.161979948 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Benzenoid
- 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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 76.88%; H 9.46%; O 13.66% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 292° | 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 | 3-Phenylpropyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-014i-4900000000-ffb492a7384f4211f837 | Spectrum | GC-MS | 3-Phenylpropyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-014i-4900000000-ffb492a7384f4211f837 | Spectrum | Predicted GC-MS | 3-Phenylpropyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-cd702d88b9c46ca4045d | Spectrum | Predicted GC-MS | 3-Phenylpropyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Phenylpropyl hexanoate, 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 | splash10-000i-6490000000-bc94fe9f20d9449a5d1c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9710000000-4132770ee8897eb1eda2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-6342ba541d608cb7b855 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001j-6590000000-05f2a97cced32298037f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-6910000000-35f6da851fc104ee0ca2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066v-9300000000-86a656c0b2838666b912 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kf-7900000000-29327d73f06126b9e4d0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kf-9500000000-342ae806a96e2bc3915a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-2e0bd9d544100fde46d1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00l2-6940000000-dd0286fb5169384dce0d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00mk-9400000000-cb98cc3bb1d4141e0480 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-9000000000-1ff29dd997cdc0231305 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 192100 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 221417 |
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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 | HMDB36390 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDZ15-U:JYY39-M |
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EAFUS ID | 3025 |
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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 | rw1017661 |
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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.
| fruity |
- 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.
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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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