| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:18:12 UTC |
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| Update Date | 2016-11-09 01:16:01 UTC |
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| Accession Number | CHEM019581 |
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| Identification |
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| Common Name | (1R,5R)-3,3,5-trimethylcyclohexanol |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| 3,3,5-Trimethylcyclohexanol | MeSH | | 3,3,5-Trimethylcyclohexanol, (cis)-isomer | MeSH | | 3,3,5-Trimethylcyclohexanol, (trans)-isomer | MeSH | | cis-3,3,5-Trimethylcyclohexanol | MeSH |
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| Chemical Formula | C9H18O |
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| Average Molecular Mass | 142.242 g/mol |
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| Monoisotopic Mass | 142.136 g/mol |
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| CAS Registry Number | 933-48-2 |
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| IUPAC Name | (1R,5R)-3,3,5-trimethylcyclohexan-1-ol |
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| Traditional Name | (1R,5R)-3,3,5-trimethylcyclohexan-1-ol |
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| SMILES | [H][C@]1(C)C[C@@]([H])(O)CC(C)(C)C1 |
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| InChI Identifier | InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1 |
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| InChI Key | BRRVXFOKWJKTGG-JGVFFNPUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Cyclohexanols |
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| Alternative Parents | |
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| Substituents | - Cyclohexanol
- Cyclic alcohol
- Hydrocarbon derivative
- 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 | splash10-004l-0900000000-1b18235f590ccbf61da2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-3900000000-9026fc236779085d8ccf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05nb-9200000000-8c94db27037d76dff113 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-524e1240924affa73e1f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-ea27540a52f91b77ca9f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002g-9700000000-f11d1ab2b3606dbc2527 | 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 | 1550823 |
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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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