Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:26 UTC |
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Update date | 2018-05-29 01:26:19 UTC |
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Primary ID | FDB016426 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 8-Mercapto-p-menthan-3-one |
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Description | 8-Mercapto-p-menthan-3-one belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on 8-Mercapto-p-menthan-3-one. |
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CAS Number | 38462-22-5 |
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Structure | |
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Synonyms | Synonym | Source |
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2-(1-mercapto-1-Methylethyl)-5-methyl-cyclohexanone | HMDB | 2-(1-mercapto-1-Methylethyl)-5-methylcyclohexan-1-one | HMDB | 2-(1-mercapto-1-Methylethyl)-5-methylcyclohexanone | HMDB | 2-(1-mercapto-1-Methylethyl)-5-methylcyclohexanone, 9ci | HMDB | 5-Methyl-2-(1-methyl-1-sulfanylethyl)cyclohexanone | HMDB | 8-mercapto-P-Menthane-3-one | HMDB | 8-Mercaptomenthone | HMDB | cis-2-(1-mercapto-1-Methylethyl)-5-methylcyclohexan-1-one | HMDB | FEMA 3177 | HMDB | P-Mentha-8-thiol-3-one | HMDB | P-Menthon-8-thiol | HMDB | trans-2-(1-mercapto-1-Methylethyl)-5-methylcyclohexan-1-one | HMDB | 5-Methyl-2-(2-sulphanylpropan-2-yl)cyclohexan-1-one | Generator | 2-(1-Mercapto-1-methylethyl)-5-methyl-cyclohexanone | HMDB | 2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-one | biospider | 2-(1-Mercapto-1-methylethyl)-5-methylcyclohexanone | HMDB | 2-(1-Mercapto-1-methylethyl)-5-methylcyclohexanone, 9CI | db_source | 8-Mercapto-p-menthan-3-one | db_source | 8-Mercapto-P-menthane-3-one | HMDB | cis-2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-one | HMDB | p-Mentha-8-thiol-3-one | biospider | trans-2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-one | HMDB |
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Predicted Properties | |
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Chemical Formula | C10H18OS |
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IUPAC name | 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one |
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InChI Identifier | InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3 |
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InChI Key | RVOKNSFEAOYULQ-UHFFFAOYSA-N |
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Isomeric SMILES | CC1CCC(C(=O)C1)C(C)(C)S |
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Average Molecular Weight | 186.314 |
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Monoisotopic Molecular Weight | 186.107835888 |
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Classification |
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Description | Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Menthane monoterpenoids |
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Alternative Parents | |
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Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Cyclic ketone
- Ketone
- Alkylthiol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- 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 | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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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 64.47%; H 9.74%; O 8.59%; S 17.21% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | 8-Mercapto-p-menthan-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05xu-9400000000-652c21b9e4f597c26108 | Spectrum | Predicted GC-MS | 8-Mercapto-p-menthan-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 8-Mercapto-p-menthan-3-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 | splash10-000i-0900000000-a07ef5bada42c6aa1724 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-9800000000-ac21ebc13ff0de647b7a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvl-9300000000-da738d609e08a26a95fe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f79-0900000000-7a38fee200e0f992351c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f79-0900000000-eaf64e34fb31ef137bf9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001l-9500000000-457dff758970ab64eb9f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gbi-1900000000-a63c418ded333db5c94e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-017j-9400000000-2528635e8a91f37c87fc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6u-9000000000-21584b1f0fad14b0db4b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-d4a71d3e5b1eda3ecc02 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05p9-5900000000-b7086ca0eeba48ffdb9f | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55833 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61982 |
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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 | HMDB37385 |
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CRC / DFC (Dictionary of Food Compounds) ID | KRC26-O:KRC26-O |
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EAFUS ID | 2137 |
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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 | rw1005051 |
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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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sulfury |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| minty |
- 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.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| berry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| buchu |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| peach |
- 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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