2,3,5-Trithiahexane CAS#: 42474-44-2; ChemWhat Code: 75803
Identification
| Product Name | 2,3,5-Trithiahexane |
| IUPAC Name | (methyldisulfanyl)-methylsulfanylmethane |
| Molecular Structure |  |
| CAS Registry Number | 42474-44-2 |
| EINECS Number | No data available |
| MDL Number | MFCD20926303 |
| Beilstein Registry Number | No data available |
| Synonyms | 2,3,5-trithiahexane, 1-methyl-2-((methylthio)methyl)disulfane, methyl (methylthio)methyl disulfide, methyl methylthiomethyl disulfide, methyl(methylthio)methyldisulfide, 2,4,5-trithiahexane, methyl-methylsulfanylmethyl-disulfane;CAS Number: 42474-44-2 |
| Molecular Formula | C3H8S3 |
| Molecular Weight | 140.291 |
| InChI | InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3 |
| InChI Key | MYIOBINSHMEDEY-UHFFFAOYSA-N |
| Canonical SMILES | CSCSSC |
| Patent Information |
| No data available |
Physical Data
| Appearance | Colorless transparent liquid |
| Solubility | No data available |
| Boling Point | 182ºC |
| Refractive index | No data available |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 75 – 85 | 18 |
| 106 | 18 |
| 106 | 18 |
| 32 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 13C | CDCl3 | 68 | ||
| 1H | chloroform-d1 | 270 | 1H n.m.r. (270 MHz) δ2.23, s, 3H; 2.50, s, 3H; 3.85, s, 2H | Signals given | |
| 13C | chloroform-d1 | Signals given | |||
| Chemical shifts | 1H | CDCl3 | |||
| Chemical shifts | 13C | CDCl3 | |||
| NMR |
| 2,3,5-Trithiahexane CAS#: 42474-44-2 CNMR |  |
| 2,3,5-Trithiahexane CAS#: 42474-44-2 HNMR |  |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| electron impact (EI), fragmentation pattern, spectrum | |
| GCMS (Gas chromatography mass spectrometry) | |
| spectrum | |
| spectrum, fast atom bombardment (FAB) |
| 2,3,5-Trithiahexane CAS#: 42474-44-2 |  |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| UV/VIS |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium methylate In dimethyl sulfoxide for 48h; Ambient temperature; | 42% |
| Stage #1: Dimethyldisulphide; 3,5-dithiahexan-2-one With sodium methylate In dimethyl sulfoxide at 20℃; for 48h; Stage #2: With hydrogenchloride In water; dimethyl sulfoxide Experimental Procedure Dimethyl disulphide (3.7 g, 38.8 mmol), 3,5-dithiahexan-2one (Ahern, T. P., Haley, M. F., Langler, R. F. and Trenholm, J. E. Can. J. Chem., 1984, 62, 610) (1.0 g, 7.7 mmol) and Me2SO (2 ml) were added. The reaction mixture was stirred at ambient temperature for 2 days. Hydrochloric acid (2.5%, 100 ml) was added and the resultant mixture extracted with diethyl ether (three 100 ml aliquots). The combined organic layers were concentrated and the extraction procedure was repeated. The combined organic layers were dried (MgS04) and filtered, and the solvent was evaporated. [0266] The crude product was chromatographed on silica gel (10 g) employing light petroleum (10 ml fractions) for elution. Fractions 3-7 were combined and the residue was distilled furnishing 2,3,5-trithiahexane (7) (0.45 g, 3.2 mmol, 42%), b.p. 106° C./18 Torr. 1H n.m.r. (270 MHz) δ2.23, s, 3H; 2.50, s, 3H; 3.85, s, 2H. 13C n.m.r. δ15-15, 23.42, 44.22. m/z 140 (26%, M+), 61 (100). | 42% |
| With sodium ethanolate |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (98.21%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (98.21%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (98.21%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Not dangerous goods |
| Store at low temperature, away from light. | |
| HS Code | No data available |
| Storage | Store at low temperature, away from light. |
| Shelf Life | 1 year |
| Market Price | USD |
| Use Pattern |
| 2,3,5-Trithiahexane CAS#: 42474-44-2 used as an intermediate of flavors and fragrances. |
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