Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:48 UTC |
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Update date | 2018-05-28 23:25:26 UTC |
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Primary ID | FDB009784 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | L-Menthyl (R,S)-3-hydroxybutyrate |
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Description | L-Menthyl (R,S)-3-hydroxybutyrate 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 L-Menthyl (R,S)-3-hydroxybutyrate. |
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CAS Number | 108766-16-1 |
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Structure | |
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Synonyms | Synonym | Source |
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L-Menthyl (R,S)-3-hydroxybutyric acid | Generator | 3-(2-Carboxyethyl)-2-methylbenzothiazolium bromide | HMDB | 3-(2-Carboxyethyl)-2-methylbenzothiozolium bromide | HMDB | Benzothiazolium, 3-(2-carboxyethyl)-2-methyl-, bromide | HMDB | (1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl 3-hydroxybutanoic acid | Generator | 3-(2-carboxyethyl)-2-methylbenzothiazolium Bromide | biospider |
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Predicted Properties | |
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Chemical Formula | C14H26O3 |
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IUPAC name | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 3-hydroxybutanoate |
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InChI Identifier | InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1 |
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InChI Key | XSJPRWBZLUYOOI-IBSWDFHHSA-N |
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Isomeric SMILES | CC(O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C |
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Average Molecular Weight | 242.3544 |
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Monoisotopic Molecular Weight | 242.188194698 |
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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
- Beta-hydroxy acid
- Fatty acid ester
- Fatty acyl
- Hydroxy acid
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen 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 | Not Available | |
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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 | L-Menthyl (R,S)-3-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054x-9210000000-c565198613d639d1f9d7 | Spectrum | Predicted GC-MS | L-Menthyl (R,S)-3-hydroxybutyrate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9410000000-ad4b0e8ac0909350819a | Spectrum | Predicted GC-MS | L-Menthyl (R,S)-3-hydroxybutyrate, 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, Negative | splash10-0006-2690000000-ceae3deb60a592b5d7d2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-4920000000-5dcfe876523ff927babd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-4900000000-8d1c2c2faf0f8f47d27e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4l-0950000000-55d04d133fec770b2d0f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-9600000000-d6d78d008d2d7611aa01 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9800000000-782a881e4e8e68c24369 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-2390000000-e8a0221c61a25ee63a95 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05n0-9830000000-00bf223b26463cb568d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9300000000-d8f4466e43e928b5c56d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9100000000-e5069dfeb3c456c01452 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9200000000-7268b69df44b3a6a8e68 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xv-9000000000-ae9a1157fd520cb647a7 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8395936 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10220444 |
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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 | HMDB32370 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 2156 |
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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 | rw1593851 |
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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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cool |
- 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.
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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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