| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:49:22 UTC |
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| Update Date | 2016-11-09 01:22:54 UTC |
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| Accession Number | CHEM043325 |
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| Identification |
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| Common Name | (1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane |
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| Class | Small Molecule |
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| Description | |
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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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| Pinane, (1S-(1alpha,2beta,5alpha))-((-)-cis)-isomer | MeSH | | Pinane, (1R-(1alpha,2beta,5alpha))-isomer | MeSH | | Pinane, (1alpha,3beta,5alpha)-(cis)-isomer | MeSH | | Pinane | MeSH | | (1alpha,2alpha,5alpha)-Isomer OF pinane | MeSH | | (-)-cis-Pinane | MeSH |
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| Chemical Formula | C10H18 |
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| Average Molecular Mass | 138.254 g/mol |
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| Monoisotopic Mass | 138.141 g/mol |
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| CAS Registry Number | 33626-25-4 |
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| IUPAC Name | (1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane |
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| Traditional Name | (1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane |
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| SMILES | [H][C@@]12C[C@@]([H])([C@]([H])(C)CC1)C2(C)C |
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| InChI Identifier | InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1 |
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| InChI Key | XOKSLPVRUOBDEW-VGMNWLOBSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Bicyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Pinane monoterpenoid
- Bicyclic monoterpenoid
- Polycyclic hydrocarbon
- Saturated hydrocarbon
- Hydrocarbon
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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 | splash10-000i-0900000000-be7d8b535fbcea584374 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-809d1e3835f5174575f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0079-1900000000-e882f6ebb23bd7fd0af6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-717068a604a0cbc457a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-0b31a50ae4c03d1f83aa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-0900000000-7139b5e3013d2d8d4469 | 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 | 10969850 |
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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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