| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:29:23 UTC |
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| Update Date | 2016-11-09 01:18:58 UTC |
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| Accession Number | CHEM029886 |
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| Identification |
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| Common Name | Labienoxime |
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| Class | Small Molecule |
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| Description | Labienoxime is a fragrance ingredient with a blackcurrant-like arom |
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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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| 2,4,4,7-Tetramethylnona-6,8-dien-3-one oxime | HMDB | | 6,8-Nonadien-3-one, 2,4,4,7-tetramethyl-, oxime | HMDB |
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| Chemical Formula | C13H23NO |
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| Average Molecular Mass | 209.328 g/mol |
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| Monoisotopic Mass | 209.178 g/mol |
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| CAS Registry Number | 81783-01-9 |
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| IUPAC Name | (Z)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine |
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| Traditional Name | (Z)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine |
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| SMILES | CC(C)C(=N\O)\C(C)(C)C\C=C(/C)C=C |
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| InChI Identifier | InChI=1S/C13H23NO/c1-7-11(4)8-9-13(5,6)12(14-15)10(2)3/h7-8,10,15H,1,9H2,2-6H3/b11-8+,14-12- |
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| InChI Key | MEJYWDUBOCZFFS-FENWIEIGSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Oximes |
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| Direct Parent | Ketoximes |
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| Alternative Parents | |
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| Substituents | - Ketoxime
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-007o-9600000000-ba67860127708e6ff78f | 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 | splash10-03di-2590000000-7ebf1d080497b2b2e0dd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0hi6-6910000000-da22db54becea80ec5f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v00-9500000000-f85c8d075c7b2c5efeec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1190000000-076cb201817f32b5e346 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-6790000000-a4fa3a84780a32b04cf6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xu-6900000000-67afd501022e57a745a5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03mr-7940000000-e9d09cbe6cbe75011f1f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-070i-9400000000-7488b6d02a89f706c4ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-9200000000-ce5ccaafb218671d97d0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0190000000-9f156aec99eff2399b6c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-2960000000-5c6e17ddcd3e64538d0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066s-6900000000-979afbf1350b1f868ecb | 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 | HMDB0036031 |
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| FooDB ID | FDB014850 |
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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 | 30777155 |
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| ChEBI ID | 172451 |
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| PubChem Compound ID | 6432934 |
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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 | |
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