4-tert-Pentylcyclohexanone

Base Information

• Chemical Name: 4-tert-Pentylcyclohexanone
• CAS No.: 16587-71-6
• Molecular Formula: C11H20 O
• Molecular Weight: 168.279
• Hs Code.: 2914299000
• European Community (EC) Number: 240-642-0
• NSC Number: 21167
• UNII: 5380BWU79X
• DSSTox Substance ID: DTXSID4047127
• Nikkaji Number: J34.009J
• Wikidata: Q27261076
• ChEMBL ID: CHEMBL3182470
• Mol file: 16587-71-6.mol

Synonyms:16587-71-6;4-(tert-Pentyl)cyclohexanone;4-tert-Pentylcyclohexanone;4-tert-Amylcyclohexanone;4-(2-methylbutan-2-yl)cyclohexan-1-one;Cyclohexanone, 4-(1,1-dimethylpropyl)-;4-(1,1-Dimethylpropyl)cyclohexanone;CYCLOHEXANONE, 4-tert-PENTYL-;Orivone;NSC 21167;4-(tert-Pentyl)-cyclohexanone;EINECS 240-642-0;BRN 2240475;UNII-5380BWU79X;AI3-39162;DTXSID4047127;5380BWU79X;NSC-21167;4-07-00-00096 (Beilstein Handbook Reference);NSC21167;MFCD00013798;4-t-amylcyclohexanone;p-tert-Amylcyclohexanone;4-tert-pentyl-cyclohexanone;SCHEMBL112039;4 - tert - pentylcyclohexanone;CHEMBL3182470;DTXCID2027127;Cyclohexanone,1-dimethylpropyl)-;DCSKAMGZSIRJAQ-UHFFFAOYSA-;WLN: L6VTJ DX2&1&1;ISOPENTYLCYCLOHEXANONE [INCI];Tox21_302460;4-(2-Methyl-sec-butyl)cyclohexanone;AKOS000119101;4-(TERT.-PENTYL)-CYCLOHEXANONE;NCGC00256850-01;AS-63850;LS-57347;CAS-16587-71-6;CS-0207042;FT-0619517;EN300-19066;F71288;A882366;W-110436;Q27261076;Z104472532

Chemical Property of 4-tert-Pentylcyclohexanone

Chemical Property:

• Vapor Pressure: 0.0649mmHg at 25°C
• Melting Point: 96°C
• Refractive Index: 1.4690
• Boiling Point: 230.7°Cat760mmHg
• Flash Point: 86.1°C
• PSA: 17.07000
• Density: 0.906g/cm³
• LogP: 3.18190
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in alcohol. Insoluble in water.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 168.151415257
• Heavy Atom Count: 12
• Complexity: 160

Purity/Quality:

99.9% ^*data from raw suppliers

4-(TERT.-PENTYL)-CYCLOHEXANONE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/38:Irritating to eyes and skin.
• Hazard Codes: R36/38:Irritating to eyes and skin.
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)(C)C1CCC(=O)CC1
• Uses: It finds its application as a masking agent and a perfuming agent in cosmetic industry.

Technology Process of 4-tert-Pentylcyclohexanone

There total 3 articles about 4-tert-Pentylcyclohexanone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-(1,1-dimethylpropyl)cyclohexan-1-ol (5349-51-9) → 4-tert-amylcyclohexanone (16587-71-6)

Guidance literature:

With copper oxide-chromium oxide; at 180 - 230 ℃;

Reference yield:

4-t-amylphenol (80-46-6) → 4-tert-amylcyclohexanone (16587-71-6)

Guidance literature:

Multistep reaction; (i) H₂, Raney-Ni, EtOH, (ii) Na₂Cr₂O₇;

Reference yield:

→ 4-tert-amylcyclohexanone (16587-71-6)

Guidance literature:

upstream raw materials:

4-(1,1-dimethylpropyl)cyclohexan-1-ol

4-t-amylphenol

Downstream raw materials:

2-amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C₁₁H₁₈O

Refernces

• 1、 -. "Precursors for fragrant ketones and fragrant aldehydes". . . Retrieved 2008/06/13.