Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 02:56:42 UTC |
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Update Date | 2016-10-28 10:02:53 UTC |
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Accession Number | CHEM021095 |
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Identification |
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Common Name | Menthoxypropanediol |
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Class | Small Molecule |
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Description | 3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol is a physiological cooling agent used in food and beverage |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(Menthyl)oxypropanediol | HMDB | 3-((L-Menthyl)oxy)propane-1,2-diol | HMDB | 3-L-(P-Menthane-3-yloxy)-1,2-propanediol | HMDB | 3-L-Menthoxypropane-1,2-diol | HMDB, MeSH | 3-Menthyloxy-1,2-propanediol | HMDB | L-1,3-Menthoxypropane-1,2-diol | HMDB | Menthoxypropanediol | HMDB | Brachymelic primordial dwarfism | MeSH, HMDB | Microcephalic osteodysplastic primordial dwarfism, type I | MeSH, HMDB | MopdI | MeSH, HMDB | Osteodysplastic primordial dwarfism, type I | MeSH, HMDB | 3-Menthoxypropane-1,2-diol | MeSH, HMDB | Mopd 1 | MeSH, HMDB | Mopd1 | MeSH, HMDB | Taybi linder syndrome | MeSH, HMDB | Taybi-linder syndrome | MeSH, HMDB | Microcephalic osteodysplastic primordial dwarfism, type 1 | MeSH, HMDB | Mopd | MeSH, HMDB | Cephaloskeletal dysplasia | MeSH, HMDB | Low-birth-weight dwarfism with skeletal dysplasia | MeSH, HMDB | Mopd I | MeSH, HMDB | Osteodysplastic primordial dwarfism, type 1 | MeSH, HMDB |
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Chemical Formula | C13H26O3 |
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Average Molecular Mass | 230.344 g/mol |
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Monoisotopic Mass | 230.188 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol |
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Traditional Name | menthoxypropanediol |
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SMILES | CC(C)C1CCC(C)CC1OCC(O)CO |
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InChI Identifier | InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3 |
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InChI Key | MDVYIGJINBYKOM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Glycerolipid
- Glycerol ether
- Secondary alcohol
- 1,2-diol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03e9-9410000000-98dfbfe970c670ae9068 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0pi9-9423000000-721c23d46517c900aa58 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-1590000000-2fadc1706d969b1f1f94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06s9-5950000000-9b54b9eae57a7880d8c4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ap0-9300000000-95c723635e5dab45c5c7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1690000000-8743ab1623786ad4be83 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1910000000-e5047c0a6685c22bba58 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-2900000000-750bdade2186d0de6440 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q1-9870000000-77e27c31dee07b091b21 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-9500000000-5cab84e664f995a8a04e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056s-9000000000-9af9d01094ba4af570e6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0390000000-063529b4cb405a75b479 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-e3a3687bd1938e74168d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0k9i-1900000000-d7e3e42a4a0df375082e | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0036133 |
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FooDB ID | FDB014982 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 4515105 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 5362595 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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