Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:15 UTC |
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Update date | 2019-11-26 03:10:01 UTC |
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Primary ID | FDB014423 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | p-Menth-1-ene-8-thiol |
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Description | p-Menth-1-ene-8-thiol 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 p-Menth-1-ene-8-thiol. |
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CAS Number | 71159-90-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1-P-Menthen-8-thiol | HMDB | 1-P-Menthene-8-thiol | HMDB | 4-(1-mercapto-1-Methylethyl)-1-methylcyclohexene | HMDB | 8-mercapto-P-Menth-1-ene | HMDB | a,a,4-Trimethyl-3-cyclohexene-1-methanethiol, 9ci | HMDB | alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanethiol | HMDB | alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol | HMDB | FEMA 3700 | HMDB | P-1-Menthen-8-thiol | HMDB | P-1-Menthene-8-thiol | HMDB | P-Menth-1-en-8-thiol | HMDB | 1-p-menthen-8-thiol | biospider | 1-p-menthene-8-thiol | biospider | 3-Cyclohexene-1-methanethiol, alpha,alpha,4-trimethyl- | biospider | 4-(1-Mercapto-1-methylethyl)-1-methylcyclohexene | db_source | 8-Mercapto-p-menth-1-ene | db_source | a,a,4-Trimethyl-3-cyclohexene-1-methanethiol, 9CI | db_source | p-1-menthen-8-thiol | biospider | p-1-menthene-8-thiol | biospider |
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Predicted Properties | |
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Chemical Formula | C10H18S |
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IUPAC name | 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol |
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InChI Identifier | InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 |
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InChI Key | ZQPCOAKGRYBBMR-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CCC(CC1)C(C)(C)S |
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Average Molecular Weight | 170.315 |
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Monoisotopic Molecular Weight | 170.112921266 |
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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
- Alkylthiol
- Hydrocarbon derivative
- Organosulfur compound
- 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 70.52%; H 10.65%; S 18.83% | 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 | p-Menth-1-ene-8-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05r0-9300000000-4b504904330731dff6ff | Spectrum | Predicted GC-MS | p-Menth-1-ene-8-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | p-Menth-1-ene-8-thiol, 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 | splash10-00di-2900000000-e324b040fccb0aee237d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dj-9700000000-cd48ced934c3de5ce660 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uyi-9300000000-9f468e08580445f87f5c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-0900000000-a781d35783d8952c0a40 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-0900000000-85224798377d96baf79d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9500000000-c8c1276ccc91d6617a5c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fe1-6900000000-86af83f61855ad977aac | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00l2-9300000000-e2600c6942de385427d6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9100000000-ea4b0feab70e7ead3bac | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-25c6ffdd97f6db81a862 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-a408b3cb85c882dcb9a0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2900000000-e218ffcab8e0da787b46 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4932553 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6427135 |
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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 | HMDB35703 |
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CRC / DFC (Dictionary of Food Compounds) ID | JQL23-M:JQL23-M |
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EAFUS ID | 2140 |
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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 | 71159-90-5 |
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GoodScent ID | rw1008641 |
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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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grapefruit |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sulfury |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| aromatic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| naphthyl |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| resinous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- 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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