Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:35 UTC |
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Update date | 2015-07-20 23:13:25 UTC |
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Primary ID | FDB014994 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Monomenthyl succinate |
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Description | Monomenthyl succinate 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 Monomenthyl succinate. |
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CAS Number | 188709-97-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Monomenthyl succinic acid | Generator | FEMA 3810 | HMDB | mono[5-Methyl-2-(1-methylethyl)cyclohexyl] butanedioate, 9ci | HMDB | 4-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoate | Generator | Monomenthyl succinate | MeSH | Mono[5-methyl-2-(1-methylethyl)cyclohexyl] butanedioate, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C14H24O4 |
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IUPAC name | 4-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoic acid |
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InChI Identifier | InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16) |
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InChI Key | BLILOGGUTRWFNI-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1CCC(C)CC1OC(=O)CCC(O)=O |
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Average Molecular Weight | 256.338 |
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Monoisotopic Molecular Weight | 256.167459256 |
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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
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- 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 | 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 | Not Available | |
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Melting Point | Mp 61.5-62.5° | DFC |
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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 | [a]D -65 | DFC |
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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 | Monomenthyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9210000000-46c47fcb57e2288b029c | Spectrum | Predicted GC-MS | Monomenthyl succinate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-059m-9611000000-763ecfaa8ee0bcaff053 | Spectrum | Predicted GC-MS | Monomenthyl succinate, 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 | splash10-0a4r-1690000000-3e25d500426c245aea39 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-6920000000-6bc3f00bbdc53e580440 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9300000000-871d873ec478d17a20ac | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1590000000-f2336c7fbb0bdbf910aa | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3940000000-c57bae8ce454542ea05e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-5900000000-98ca44dfc90cb4c6e805 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-4790000000-1e9136d02f28ddf96123 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-7900000000-abe5adadd4b760b8192f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-49f13b699bcf37d022d9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000b-9800000000-d0704ed01116f704a1a2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-008j-9400000000-b53c886a6186338e10c4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ac3-9000000000-3823b28c90e93e61a984 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8374504 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10199004 |
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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 | HMDB36143 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXT03-R:JXT03-R |
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EAFUS ID | 2601 |
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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 | Not Available |
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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 | Not Available |
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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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