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 17:42:00 UTC |
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Update Date | 2023-02-21 17:20:15 UTC |
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HMDB ID | HMDB0031268 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Amyl propyl ketone |
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Description | Amyl propyl ketone, also known as nonan-4-one or propyl amyl ketone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, amyl propyl ketone is considered to be an oxygenated hydrocarbon. Based on a literature review very few articles have been published on Amyl propyl ketone. |
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Structure | InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3 |
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Synonyms | Value | Source |
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Nonan-4-one | HMDB | Pentyl propyl ketone | HMDB | Propyl amyl ketone | HMDB |
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Chemical Formula | C9H18O |
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Average Molecular Weight | 142.2386 |
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Monoisotopic Molecular Weight | 142.135765198 |
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IUPAC Name | nonan-4-one |
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Traditional Name | 4-nonanone |
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CAS Registry Number | 4485-09-0 |
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SMILES | CCCCCC(=O)CCC |
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InChI Identifier | InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3 |
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InChI Key | TYBCSQFBSWACAA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Amyl propyl ketone,1TMS,isomer #1 | CCC=C(CCCCC)O[Si](C)(C)C | 1249.7 | Semi standard non polar | 33892256 | Amyl propyl ketone,1TMS,isomer #1 | CCC=C(CCCCC)O[Si](C)(C)C | 1244.1 | Standard non polar | 33892256 | Amyl propyl ketone,1TMS,isomer #2 | CCCCC=C(CCC)O[Si](C)(C)C | 1241.7 | Semi standard non polar | 33892256 | Amyl propyl ketone,1TMS,isomer #2 | CCCCC=C(CCC)O[Si](C)(C)C | 1226.1 | Standard non polar | 33892256 | Amyl propyl ketone,1TBDMS,isomer #1 | CCC=C(CCCCC)O[Si](C)(C)C(C)(C)C | 1459.4 | Semi standard non polar | 33892256 | Amyl propyl ketone,1TBDMS,isomer #1 | CCC=C(CCCCC)O[Si](C)(C)C(C)(C)C | 1432.9 | Standard non polar | 33892256 | Amyl propyl ketone,1TBDMS,isomer #2 | CCCCC=C(CCC)O[Si](C)(C)C(C)(C)C | 1453.3 | Semi standard non polar | 33892256 | Amyl propyl ketone,1TBDMS,isomer #2 | CCCCC=C(CCC)O[Si](C)(C)C(C)(C)C | 1403.1 | Standard non polar | 33892256 |
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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 - Amyl propyl ketone EI-B (Non-derivatized) | splash10-0006-9000000000-ed1056ec4790ac686ee3 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Amyl propyl ketone EI-B (Non-derivatized) | splash10-0006-9000000000-ed1056ec4790ac686ee3 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Amyl propyl ketone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9000000000-770e1505d79f68968d7e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Amyl propyl ketone 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 - Amyl propyl ketone 10V, Positive-QTOF | splash10-0006-1900000000-ad5c040baedff51ef58e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Positive-QTOF | splash10-0596-9400000000-44fba80150416b680a14 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Positive-QTOF | splash10-052f-9000000000-72c688fbe39710c01741 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 10V, Negative-QTOF | splash10-0006-1900000000-2b5fda3f38e86d45bd88 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Negative-QTOF | splash10-0006-5900000000-cbe3cd6de7f0c03b5887 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Negative-QTOF | splash10-06s6-9100000000-51afe2b2f926ccf4b87b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 10V, Positive-QTOF | splash10-000x-9100000000-e1c7f1c5ce0c172a5e18 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Positive-QTOF | splash10-0596-9000000000-cd5b83dbffde7a66e2c5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Positive-QTOF | splash10-0006-9000000000-a38e90dd42c45d1f5613 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 10V, Negative-QTOF | splash10-0006-0900000000-31a4c0b614cfbc7c3156 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Negative-QTOF | splash10-0007-9500000000-2e27da366796c737c558 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Negative-QTOF | splash10-066u-9000000000-3f59132aa8c3709b528f | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | 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 | FDB003310 |
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KNApSAcK ID | C00035504 |
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Chemspider ID | 70611 |
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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 | 78236 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | rw1452871 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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