| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:32:54 UTC |
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| Update Date | 2016-11-09 01:22:29 UTC |
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| Accession Number | CHEM041502 |
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| Identification |
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| Common Name | Acetylethyltetramethyltetralin |
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| Class | Small Molecule |
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| Description | Flavouring compound [Superscent] |
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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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| 1-(3-Ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethanone | MeSH | | 6-Acetyl-1,1,4,4-tetramethyl-7-ethyl-1,2,3,4-tetralin | MeSH | | AETT | MeSH | | Acetyl ethyl tetramethyl tetralin | MeSH | | Acetyl ethyltetramethyltetralin | MeSH | | Acetylethyltetramethyltetralin | MeSH | | Versalide | MeSH |
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| Chemical Formula | C18H26O |
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| Average Molecular Mass | 258.405 g/mol |
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| Monoisotopic Mass | 258.198 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one |
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| Traditional Name | versalide |
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| SMILES | CCC1=CC2=C(C=C1C(C)=O)C(C)(C)CCC2(C)C |
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| InChI Identifier | InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3 |
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| InChI Key | KSEZPRJUTHMFGZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Tetralins |
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| Sub Class | Not Available |
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| Direct Parent | Tetralins |
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| Alternative Parents | |
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| Substituents | - Tetralin
- Acetophenone
- Aryl alkyl ketone
- Aryl ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-2290000000-da0ba97c37471118471d | 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 | splash10-0a4i-0090000000-321518d1cc8fe04df616 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-2390000000-2ff55403e3cf20489f3b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aos-6960000000-be5dde7a1f28661df458 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-3ad0ab1bff0829c73926 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-39172ac737bb29ab7d7c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002g-0290000000-3394c9e8dd4026dca4e6 | 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 | HMDB0259795 |
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| FooDB ID | FDB029785 |
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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 | 6664 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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