Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:57:22 UTC |
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Update Date | 2023-02-21 17:24:34 UTC |
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HMDB ID | HMDB0035016 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Phenylethyl pentanoate |
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Description | 2-Phenylethyl pentanoate, also known as 2-phenethyl valerate or valeric acid phenethyl ester, 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 2-Phenylethyl pentanoate. |
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Structure | InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 |
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Synonyms | Value | Source |
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2-Phenethyl valerate | ChEBI | Valeric acid phenethyl ester | ChEBI | 2-Phenethyl valeric acid | Generator | Valerate phenethyl ester | Generator | 2-Phenylethyl pentanoic acid | Generator | 2-Phenethyl pentanoate | HMDB | beta-Phenylethyl valerate | HMDB | Pentanoic acid, 2-phenylethyl ester | HMDB | Phenethyl valerate | HMDB | Phenylethyl N-valerate | HMDB | Phenylethyl pentanoate | HMDB | Phenylethyl valerate | HMDB | Valeric acid, 2-phenylethyl ester | HMDB | Valeric acid, phenethyl ester | HMDB | Valeric acid, phenethyl ester (8ci) | HMDB |
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Chemical Formula | C13H18O2 |
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Average Molecular Weight | 206.2808 |
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Monoisotopic Molecular Weight | 206.13067982 |
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IUPAC Name | 2-phenylethyl pentanoate |
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Traditional Name | 2-phenylethyl pentanoate |
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CAS Registry Number | 7460-74-4 |
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SMILES | CCCCC(=O)OCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 |
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InChI Key | PDGPIBIURNPBSE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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 | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 2-Phenylethyl pentanoate EI-B (Non-derivatized) | splash10-0udi-7900000000-a77ae227e5011e89cd18 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Phenylethyl pentanoate EI-B (Non-derivatized) | splash10-0udi-7900000000-a77ae227e5011e89cd18 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylethyl pentanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9200000000-d82ea7be2908bc1f8d28 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylethyl pentanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 10V, Positive-QTOF | splash10-0a4i-6690000000-034986689a39c25aaad1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Positive-QTOF | splash10-0a4i-8910000000-47aad4e77509b72b73d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Positive-QTOF | splash10-052f-9300000000-3ad4c2a29f1a4009b016 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 10V, Negative-QTOF | splash10-0a59-8490000000-9386bf2cb479249b7e23 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Negative-QTOF | splash10-0zgi-9710000000-234afca5d7350902252b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Negative-QTOF | splash10-0536-9100000000-02647213d6fc3150ea1e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 10V, Negative-QTOF | splash10-0pc0-9460000000-ce448526af66d4b434a5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Negative-QTOF | splash10-0036-9200000000-1ec707844e6f6296e838 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Negative-QTOF | splash10-014i-9000000000-c5cee43df68cb0f9bc6e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 10V, Positive-QTOF | splash10-0a4i-3900000000-7fd41a5dc3ef01537478 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Positive-QTOF | splash10-0a4i-9600000000-e3c25d21c97f12239f5a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Positive-QTOF | splash10-0a4l-9600000000-4472cc2ca6597dced43d | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB013621 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 73969 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 81964 |
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PDB ID | Not Available |
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ChEBI ID | 87323 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1048981 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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