4-Pentyldicyclohexylanone CAS#: 84868-02-0; ChemWhat Code: 1205489
Identification
| Product Name | 4-Pentyldicyclohexylanone |
| IUPAC Name | 4-(4-pentylcyclohexyl)cyclohexan-1-one |
| Molecular Structure |  |
| CAS Registry Number | 84868-02-0 |
| Synonyms | 84868-02-0 4-(trans-4-Pentylcyclohexyl)cyclohexanone 4-Pentyldicyclohexylanone 87625-10-3 4-(4-pentylcyclohexyl)cyclohexan-1-one 4-(trans-4′-n-Pentylcyclohexyl)cyclohexanone 4′-Pentyl-[1,1′-bi(cyclohexan)]-4-one 4-(trans-4′-pentylcyclohexyl)cyclohexanone 4-PENTYLBICYCLOHEXYL-4-ONE TRANS-4′-PENTYLBI(CYCLOHEXAN)-4-ONE 4-(4-pentylcyclohexyl)cyclohexanone [4′-Pentyl-1,1′-bicyclohexyl]-4-one SCHEMBL1255189 SCHEMBL6910065 4′-Pentylbi(cyclohexyl)-4-one C17H30O OZLFNAZSDVXEFU-SHTZXODSSA-N DTXSID601005150 AMY25199 MFCD04038798 AKOS015916242 AKOS015964139 MCULE-7313747710 SB66314 DS-13784 4′-Pentyl[1,1′-bi(cyclohexane)]-4-one 4-(trans-4-pentylcyclohexyl)-cyclohexanone CS-0152351 P2435 4-((1s,4r)-4-pentylcyclohexyl)cyclohexanone 4-(trans-4\’-n-Pentylcyclohexyl)cyclohexanone N10798 [1,1′-Bicyclohexyl]-4-one, 4′-pentyl-, trans- J-513880 |
| Molecular Formula | C17H30O |
| Molecular Weight | 250.4 |
| InChI | InChI=1S/C17H30O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3 |
| InChI Key | OZLFNAZSDVXEFU-UHFFFAOYSA-N |
| Isomeric SMILES | C1=CC(=CN=C1CCCCCC1CCC(CC1)C2CCC(=O)CC2 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN112961030 | Method for catalytically synthesizing 4-(trans-4-alkylcyclohexyl) cyclohexanone | 2021 |
Physical Data
| Appearance | White Solid or colorless liquid |
| Melting Point, °C | Solvent (Melting Point) |
| 31 | ethanol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) |
| Chemical shifts | 13C |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | neat (no solvent) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium hypochlorite; 4-oxo-2,2,6,6-tetramethylpiperidin-oxyl In chlorobenzene at 0 – 20℃; for 1h; Experimental Procedure Add 25.2g (0.1mol) trans-4-(trans-4-n-pentylcyclohexyl) cyclohexanol, 200ml chlorobenzene, 8.5g (0.05mol) in a 1L three-necked flask, 4-oxo-2 2,6,6-Tetramethylpiperidine nitroxide radical,Cool down to 0°C, add 226g potassium hypochlorite solution (0.125mol) with a mass concentration of 5%,After the addition is complete, react at room temperature for 1 hour, stop the reaction and separate the liquids.The organic phase is washed 3 times with a 10% sodium thiosulfate aqueous solution, and then washed with water until it is neutral.After drying over anhydrous magnesium sulfate and concentrating, 24.7 g of 4-(trans-4-n-pentylcyclohexyl)cyclohexanone was obtained. The yield was 98.6%. Its purity determined by gas chromatography is 99.81%, | 98.6% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P260, P264, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P391, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Under the room temperature and away from light | |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 250.425 |
| logP | 6.656 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 17.07 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-Pentyldicyclohexylanone CAS#: 84868-02-0 is in termediate for LCD materials. |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |