Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:47 UTC |
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Update date | 2015-07-20 21:54:57 UTC |
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Primary ID | FDB003400 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (Z)-9-Cycloheptadecen-1-one |
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Description | (Z)-9-Cycloheptadecen-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety (Z)-9-Cycloheptadecen-1-one is a sweet, animal, and clean tasting compound. Based on a literature review very few articles have been published on (Z)-9-Cycloheptadecen-1-one. |
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CAS Number | 542-46-1 |
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Structure | |
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Synonyms | Synonym | Source |
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(9Z)-9-Cycloheptadecen-1-one | HMDB | 9-Cycloheptadecen-1-one | HMDB, MeSH | alpha-trans-Civettone | HMDB | cis-9-Cycloheptadecen-1-one | HMDB | cis-Civetone | HMDB | Civetone | HMDB, MeSH | Cycloheptadeca-9-en-1-one | HMDB | FEMA 3425 | HMDB | Zibeton | HMDB | Civetone, (Z)-isomer | MeSH, HMDB | (Z)-9-Cycloheptadecen-1-one | biospider | 9-Cycloheptadecen-1-one, (9Z)- | biospider | 9-Cycloheptadecen-1-one, (Z)- | biospider | 9-Cycloheptadecen-1-one, cis- | biospider | Cis-civetone | biospider | Civettone, alpha-trans- | biospider | cycloheptadeca-9-en-1-one | biospider |
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Predicted Properties | |
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Chemical Formula | C17H30O |
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IUPAC name | (9E)-cycloheptadec-9-en-1-one |
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InChI Identifier | InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+ |
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InChI Key | ZKVZSBSZTMPBQR-OWOJBTEDSA-N |
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Isomeric SMILES | O=C1CCCCCCC\C=C\CCCCCCC1 |
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Average Molecular Weight | 250.4195 |
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Monoisotopic Molecular Weight | 250.229665582 |
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Classification |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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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 | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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Role | Industrial application: |
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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 81.54%; H 12.07%; O 6.39% | DFC |
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Melting Point | Mp 32.5° | DFC |
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Boiling Point | Bp2 158-160° | 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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Predicted GC-MS | (Z)-9-Cycloheptadecen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-0090000000-8016f64f545977151f87 | Spectrum | Predicted GC-MS | (Z)-9-Cycloheptadecen-1-one, 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 | splash10-0udi-0090000000-a4d5fea105bc894dc2e0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-646c8a2d9543cc799df6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0090000000-5b06a61a8240350d79c6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-11450ddf0cbfe5255608 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-11450ddf0cbfe5255608 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0090000000-44fa4abda5f8a2cf669e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-ae3c6075e88538564385 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-ae3c6075e88538564385 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0090000000-5c2573a039e66d08fcac | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-0090000000-05e46aadc511bcecd7fc | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-3ef818968028ca53d322 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0090000000-934e9e2e853f29cc4c4e | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9509154 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11334208 |
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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 | HMDB31336 |
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CRC / DFC (Dictionary of Food Compounds) ID | CXS23-T:CXS27-X |
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EAFUS ID | 787 |
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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 | rw1003591 |
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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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clean |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| musk |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| dry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| animal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- 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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