Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:11 UTC |
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Update date | 2019-11-26 03:09:48 UTC |
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Primary ID | FDB014298 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | (R)-p-Menth-4(8)-en-3-one |
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Description | (R)-p-Menth-4(8)-en-3-one, also known as (+-)-pulegone or isopulegone, 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 (R)-p-Menth-4(8)-en-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 89-82-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H16O |
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IUPAC name | 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one |
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InChI Identifier | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3 |
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InChI Key | NZGWDASTMWDZIW-UHFFFAOYSA-N |
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Isomeric SMILES | CC1CCC(=C(C)C)C(=O)C1 |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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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
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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GC-MS | (R)-p-Menth-4(8)-en-3-one, non-derivatized, GC-MS Spectrum | splash10-0f89-9200000000-103da19d7e73140f53a7 | Spectrum | Predicted GC-MS | (R)-p-Menth-4(8)-en-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0btm-9600000000-2638fe5c4d411ceee0dc | 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-0900000000-50f4b6a38ec680e83d0c | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-114i-6900000000-7e29b900e574c214c8cb | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldi-9100000000-cb8b1a6e7185079672ba | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-cd90c558f842f253efd3 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-011197e33d9b4420c257 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-6900000000-723bf6d0a35d2e10aafd | 2015-05-27 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 6722 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09893 |
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Pubchem Compound ID | 6988 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 35596 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35604 |
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CRC / DFC (Dictionary of Food Compounds) ID | JPJ96-T:JPJ72-J |
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EAFUS ID | 3254 |
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Dr. Duke ID | PULEGONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000827 |
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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 | rw1006501 |
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SuperScent ID | 442495 |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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