| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:23:11 UTC |
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| Update Date | 2016-11-09 01:18:05 UTC |
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| Accession Number | CHEM025422 |
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| Identification |
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| Common Name | Dihydroisocarveol |
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| Class | Small Molecule |
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| Description | The (1R,2R,4R)-stereoisomer of dihydrocarveol. |
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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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| (1R,2R,4R)-Dihydrocarveol | ChEBI | | (1R,2R,5R)-5-Isopropenyl-2-methylcyclohexanol | ChEBI | | (-)-Dihydrocarveol | KEGG |
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| Chemical Formula | C10H18O |
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| Average Molecular Mass | 154.249 g/mol |
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| Monoisotopic Mass | 154.136 g/mol |
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| CAS Registry Number | 20549-47-7 |
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| IUPAC Name | (1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol |
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| Traditional Name | (-)-dihydrocarveol |
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| SMILES | C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C |
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| InChI Identifier | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 |
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| InChI Key | KRCZYMFUWVJCLI-OPRDCNLKSA-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
- Cyclohexanol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | |
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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 | splash10-052r-1900000000-426222b005de9ed263f7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-7900000000-92669f5cd45165c58a8a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0api-9100000000-a02a955b5b196ac361c3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-a7c7b44c65ac0d9983a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-08b2ced2412775e44ff3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-8900000000-ef61141645310f0e0a80 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0532-9400000000-959ea8fcd37ca9a711e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00l5-9100000000-66dc6c3c3f3184c185af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-09a8ec5e3424e50d627f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udr-0900000000-6cb010728dc534ba406c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-318736dc4101f232fc4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-2900000000-9492df1cf75725527190 | 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 | HMDB0302262 |
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| FooDB ID | FDB003930 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00052451 |
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| BiGG ID | Not Available |
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| BioCyc ID | CPD-10027 |
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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 | 391435 |
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| ChEBI ID | 149 |
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| PubChem Compound ID | 443163 |
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| Kegg Compound ID | C11396 |
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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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