Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:45:10 UTC |
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Update Date | 2016-11-09 01:18:12 UTC |
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Accession Number | CHEM026038 |
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Identification |
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Common Name | (-)-Linalyl acetate |
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Class | Small Molecule |
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Description | A racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. |
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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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(+-)-3,7-Dimethylocta-1,6-dien-3-yl acetate | ChEBI | Acetic acid linalool ester | ChEBI | Bergamiol | ChEBI | Bergamot mint oil | ChEBI | (+-)-3,7-Dimethylocta-1,6-dien-3-yl acetic acid | Generator | Acetate linalool ester | Generator | Linalyl acetic acid | Generator | (-)-Linalyl acetate | ChEBI | (-)-Linalyl acetic acid | Generator | (R)-Linalyl acetic acid | Generator | R-(-)-Linalyl acetate | PhytoBank | R-Linalyl acetate | PhytoBank | l-Linalyl acetate | PhytoBank | (-)-(R)-3-Acetoxy-3,7-dimethylocta-1,6-diene | PhytoBank | Linalool acetate | PhytoBank | (±)-Linaloyl acetate | PhytoBank | (±)-Linalyl acetate | PhytoBank | 1,5-Dimethyl-1-vinyl-4-hexenyl acetate | PhytoBank | 3,7-Dimethyl-1,6-octadien-3-yl acetate | PhytoBank | 3,7-Dimethylocta-1,6-dien-3-yl acetate | PhytoBank | 3-Acetoxy-3,7-dimethyl-1,6-octadiene | PhytoBank | Bergamol | PhytoBank | dl-Linalool acetate | PhytoBank |
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Chemical Formula | C12H20O2 |
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Average Molecular Mass | 196.290 g/mol |
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Monoisotopic Mass | 196.146 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (3R)-3,7-dimethylocta-1,6-dien-3-yl acetate |
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Traditional Name | (+-)-linalyl acetate |
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SMILES | CC(C)=CCC[C@@](C)(OC(C)=O)C=C |
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InChI Identifier | InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1 |
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InChI Key | UWKAYLJWKGQEPM-LBPRGKRZSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
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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 | Acyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | splash10-0002-1900000000-0f6c80cf638628060579 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05n0-7900000000-c24d96c54b634a5ce01e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9100000000-edecc6807b28c4e59a9d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-e20da33a45dcd63c6105 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfs-3900000000-f698e30236a468ad6ab9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0553-9800000000-80dff10f3d6586f64ec2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9300000000-db6bdfd0a5edf9f3864c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-9200000000-7cd15204eb37717e9726 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-91362b0817199d37003e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9400000000-fe0af33cbf0db86bab7b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9200000000-f337ba0b5012d00f9c12 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-9ddd9f6b6037597d5617 | 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 | HMDB0302749 |
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FooDB ID | FDB006042 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00003048 |
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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 | Linalyl_acetate |
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Chemspider ID | 390908 |
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ChEBI ID | 6469 |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | C09863 |
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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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