4-Pentyldicyclohexylanone CAS#: 84868-02-0; 凯望编码 (ChemWhat Code): 1205489

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名4-Pentyldicyclohexylanone
IUPAC Name4-(4-pentylcyclohexyl)cyclohexan-1-one 
分子结构4-Pentyldicyclohexylanone-CAS-84868-02-0
CAS编号 84868-02-0
别名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
分子式 C17H30O
分子量250.4
InChIInChI=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 KeyOZLFNAZSDVXEFU-UHFFFAOYSA-N
Isomeric SMILESC1=CC(=CN=C1CCCCCC1CCC(CC1)C2CCC(=O)CC2
Patent Information
Patent IDTitlePublication Date
CN112961030Method for catalytically synthesizing 4-(trans-4-alkylcyclohexyl) cyclohexanone2021

Physical Data

AppearanceWhite Solid or colorless liquid
Melting Point, °C Solvent (Melting Point)
31ethanol

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)
Chemical shifts13C
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bandsneat (no solvent)

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4-Pentyldicyclohexylanone CAS 84868-02-0
Route of Synthesis (ROS) of 4-Pentyldicyclohexylanone CAS 84868-02-0
ConditionsYield
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)corrosionenvironment
SignalDanger
GHS Hazard StatementsH314 (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 CodesP260, 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
StorageUnder the room temperature and away from light
Shelf Life2 year
Market Price
Druglikeness
Lipinski rules component
分子量250.425
logP6.656
HBA1
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)17.07
Rotatable Bond (RotB)5
Matching Veber Rules2
Use Pattern
4-Pentyldicyclohexylanone CAS#: 84868-02-0 is in termediate for LCD materials.

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