Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 18:52:59 UTC |
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Update Date | 2016-11-09 01:17:34 UTC |
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Accession Number | CHEM022787 |
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Identification |
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Common Name | (±)-cis-Linalyl oxide |
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Class | Small Molecule |
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Description | A monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer). |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Feces
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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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cis-Linalyl oxide | ChEBI | (Z)-Furanoid linalool oxide | HMDB | 5-ethenyltetrahydro-a,a,5-Trimethyl-(2R,5S)-rel-2-furanmethanol | HMDB | 5-ethenyltetrahydro-a,a,5-Trimethyl-cis-2-furanmethanol | HMDB | cis-Furanoid linalool oxide | HMDB | cis-Linalool 3,6-oxide | HMDB | Linalool oxide b | HMDB | Linalool oxide I | HMDB |
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Chemical Formula | C10H18O2 |
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Average Molecular Mass | 170.249 g/mol |
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Monoisotopic Mass | 170.131 g/mol |
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CAS Registry Number | 5989-33-3 |
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IUPAC Name | 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol |
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Traditional Name | 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol |
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SMILES | CC(C)(O)[C@H]1CC[C@](C)(O1)C=C |
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InChI Identifier | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1 |
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InChI Key | BRHDDEIRQPDPMG-PSASIEDQSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrahydrofurans |
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Sub Class | Not Available |
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Direct Parent | Tetrahydrofurans |
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Alternative Parents | |
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Substituents | - Tetrahydrofuran
- Tertiary alcohol
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0a4i-9100000000-d76b0d8bd5839f5bad93 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-003r-9720000000-d7880141bef77c136d15 | 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 | splash10-00di-1900000000-3717374e13c0e4e46e01 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fl0-7900000000-1a57b949dcbd663fc1eb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbi-9000000000-29f24016ec67ee4e749b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-92d23807ba882368b9c5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1900000000-9591ca26dd3aa91ec77b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00m0-9400000000-adb5d889f7dfc0e0d558 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-8900000000-a536912550058a32831e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f7p-9100000000-b3759eefd18d5faed102 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kc6-9000000000-369ce7815f6cf7814da3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-efbd93a1a83feefc94df | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-3900000000-6b8e798821e4115bf1d0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-ace0a44f890d3bb40734 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0040726 |
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FooDB ID | FDB020534 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00034746 |
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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 | 4933975 |
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ChEBI ID | 132839 |
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PubChem Compound ID | 6428573 |
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Kegg Compound ID | Not Available |
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YMDB ID | YMDB01808 |
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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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