4-((2-FURANMETHYL)THIO)-2-PENTANONE CAS#: 180031-78-1; ChemWhat Code: 1021177
Identification
| Product Name | 4-((2-FURANMETHYL)THIO)-2-PENTANONE |
| IUPAC Name | 4-(furan-2-ylmethylsulfanyl)pentan-2-one |
| Molecular Structure | ![Structure of 4-[(2-Furanylmethyl)thio]-2-pentanone CAS 180031-78-1](https://www.chemwhat.com/wp-content/uploads/2018/06/Structure-of-4-2-Furanylmethylthio-2-pentanone-CAS-180031-78-1.png) |
| CAS Registry Number | 180031-78-1 |
| EINECS Number | No data available |
| MDL Number | MFCD12911410 |
| Beilstein Registry Number | 13729321 |
| Synonyms | 4-[(furan-2-ylmethyl)thio]-2-pentanone, 4-[(2-furylmethyl)thio]-2-pentanone |
| Molecular Formula | C10H14O2S |
| Molecular Weight | 198.28 |
| InChI | InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3 |
| InChI Key | IUNKNKANRUMCNL-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(=O)C)SCc1ccco1 |
| Patent Information |
| No data available |
Physical Data
| Appearance | Amber liquid |
| Melting point | 128.4°C |
| Boiling Point | 288.6°C |
| Refractive index | 1.498~1.516 |
| Density | 1.080~1.095 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts, Spectrum | 1H | chloroform-d1 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With piperidine In dichloromethane at 35 – 40℃; for 5h; Large scale; Experimental Procedure 1.S4; 2.S4; 3.S4; 4.S4; 5.S4; 6.S4 S4. Add the 3-penten-2-one obtained in step S3 to the reaction kettle, add 20 g of piperidine, and dropwise add a solution of 4.25 kg of furfuryl mercaptan in dichloromethane (5 L).Control the temperature from 35 to 40 ° C, and keep the temperature at 40 ° C for 5 hours until the reaction is completed. Post-treatment: The reaction system was spin-evaporated, and 10 L of petroleum ether was added to the residue to precipitate a solid, filtered, and the filter cake was slurried and washed with petroleum ether.The petroleum ether phases were combined and concentrated to obtain a crude product. The crude product was subjected to evaporation to obtain 5 kg of 4-furfurylthiopentanone-2.GC (gas chromatography) was used to test the purity of 4-furfurylthiopentanone-2. As shown in Figure 1, the purity of the product was 98.5%, and the total yield was 77.7%. | 77.7% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| 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 | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 198.286 |
| logP | 1.49 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 55.51 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-((2-FURANMETHYL)THIO)-2-PENTANONE CAS#: 180031-78-1 used as flavors of food. |
| 4-((2-FURANMETHYL)THIO)-2-PENTANONE CAS#: 180031-78-1 used as fragrances of food. |
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