Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 18:55:51 UTC |
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Update Date | 2016-11-09 01:17:35 UTC |
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Accession Number | CHEM022833 |
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Identification |
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Common Name | (-)-beta-Phellandrene |
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Class | Small Molecule |
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Description | A beta-phellandrene in which the chiral centre has R configuration. |
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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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(-)-3-Methylene-6-(1-methylethyl)cyclohexene | ChEBI | (-)-p-Mentha-1(7),2-diene | ChEBI | (3R)-3-Isopropyl-6-methylenecyclohexene | ChEBI | (R)-3-Isopropyl-6-methylenecyclohexene | ChEBI | beta-Phellandrene L-form | ChEBI | b-Phellandrene L-form | Generator | Β-phellandrene L-form | Generator | (-)-b-Phellandrene | Generator | (-)-Β-phellandrene | Generator | (6R)-3-Methylene-6-(1-methylethyl)cyclohexene | HMDB | L-beta-Phellandrene | HMDB | L-Β-phellandrene | HMDB | p-Mentha-1(7),2-diene | HMDB | 3-Methylene-6-(1-methylethyl)cyclohexene | HMDB | (±)-beta-phellandrene | HMDB | (±)-β-phellandrene | HMDB | 3-Isopropyl-6-methylene-1-cyclohexene | HMDB | 4-Isopropyl-1-methylene-2-cyclohexene | HMDB | beta-Phellandrene | HMDB | (-)-beta-Phellandrene | PhytoBank |
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Chemical Formula | C10H16 |
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Average Molecular Mass | 136.238 g/mol |
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Monoisotopic Mass | 136.125 g/mol |
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CAS Registry Number | 6153-17-9 |
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IUPAC Name | (6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene |
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Traditional Name | (-)-β-phellandrene |
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SMILES | [H][C@@]1(CCC(=C)C=C1)C(C)C |
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InChI Identifier | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1 |
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InChI Key | LFJQCDVYDGGFCH-SNVBAGLBSA-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
- Branched unsaturated hydrocarbon
- Cycloalkene
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 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 | splash10-000i-2900000000-f7f288db31b30052203d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9600000000-48905d36448ddbdd3f79 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1000-9100000000-344480f8a40ee3d9f098 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-2950ad058f77d7bc9f76 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-2146d0245e5c9841d77b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-7900000000-7c7a8d3355c299f4c547 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000j-9500000000-9054c1e940b7e2523fc6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-9100000000-2840ace0787e7be76083 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9000000000-788626760da3cd443350 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-a013b4ae27f975ab5621 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-a013b4ae27f975ab5621 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9300000000-24aa02d1330c72611fdb | 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 | HMDB0041633 |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00010873 |
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BiGG ID | Not Available |
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BioCyc ID | CPD-8768 |
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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 | 391433 |
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ChEBI ID | 129 |
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PubChem Compound ID | 443161 |
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Kegg Compound ID | C11392 |
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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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