| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:13:29 UTC |
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| Update Date | 2016-11-09 01:09:44 UTC |
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| Accession Number | CHEM006422 |
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| Identification |
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| Common Name | MENTHYL PROPYLENE GLYCOL CARBONATE |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- STOFF IDENT Compounds
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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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| Carbonate, 2-hydroxypropyl (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester | Generator |
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| Chemical Formula | C14H26O4 |
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| Average Molecular Mass | 258.358 g/mol |
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| Monoisotopic Mass | 258.183 g/mol |
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| CAS Registry Number | 156324-82-2 |
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| IUPAC Name | 1-[({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]propan-2-ol |
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| Traditional Name | 1-[({[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}carbonyl)oxy]propan-2-ol |
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| SMILES | [H]C(C)(O)COC(=O)O[C@]1([H])C[C@]([H])(C)CC[C@@]1([H])C(C)C |
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| InChI Identifier | InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1 |
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| InChI Key | FLYJSXDJKBHQAU-IBSWDFHHSA-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
- Carbonic acid diester
- Secondary alcohol
- Carbonic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-7890000000-4a490ff2eaef47bb8207 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9630000000-17fedf958ad7f5609563 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aou-9200000000-ed1f3a938d10e72dc195 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-2980000000-f58e42b5ec95168aabf7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a59-2900000000-8c4508ad007044d0b176 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-5900000000-6515f8ea0f65463a0e6d | 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 | Not Available |
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| FooDB ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 57509244 |
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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 | Not Available |
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