trans-4-tert-Butylcyclohexanecarboxylic acid

Base Information

• Chemical Name: trans-4-tert-Butylcyclohexanecarboxylic acid
• CAS No.: 5451-55-8
• Molecular Formula: C11H20 O2
• Molecular Weight: 184.279
• Hs Code.: 2916209090
• European Community (EC) Number: 611-163-8,678-174-8,678-217-0
• NSC Number: 176107,176105,52181,52180
• DSSTox Substance ID: DTXSID70241408,DTXSID301259837
• Nikkaji Number: J139.824E,J139.825C,J236.185J
• Wikidata: Q27159833
• Mol file: 5451-55-8.mol

Synonyms:943-29-3;trans-4-tert-Butylcyclohexanecarboxylic acid;5451-55-8;4-tert-Butylcyclohexanecarboxylic acid;943-28-2;cis-4-tert-Butylcyclohexanecarboxylic acid;trans-4-(tert-Butyl)cyclohexanecarboxylic acid;4-tert-Butylcyclohexane-1-carboxylic acid;4-(tert-butyl)cyclohexanecarboxylic acid;trans-4-tert-Butylcyclohexanoic acid;Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, cis-;Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-;Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, trans-;cis-4-tert-Butylcyclohexane carboxylic acid;Cyclohexanecarboxylic acid, 4-tert-butyl-, cis-;Cyclohexanecarboxylic acid, 4-tert-butyl-, trans-;MFCD00466237;4-tert-butylcyclohexane carboxylic acid;Cis-4-(tert-butyl)cyclohexanecarboxylic acid;TRANS-4-TERT-BUTYLCYCLOHEXANE CARBOXYLIC ACID;(1S,4S)-4-TERT-BUTYLCYCLOHEXANE-1-CARBOXYLIC ACID;4-tert-Butylcyclohexanecarboxylic acid #;Cyclohexanecarboxylicacid, 4-(1,1-dimethylethyl)-, cis-;ChemDiv2_003455;trans-4-(dimethylethyl)cyclohexanecarboxylic acid;SCHEMBL503482;SCHEMBL1835961;SCHEMBL3514603;SCHEMBL14540601;SCHEMBL17935778;CHEBI:87689;DTXSID70241408;DTXSID301259837;HMS1378N01;4-t-butylcyclohexanecarboxylic acid;NSC52180;NSC52181;4-tert-butylcyclohexancarboxilic acid;4-tert-butylcyclohexylcarboxylic acid;AC7380;AM9696;GEO-02474;MFCD00042622;MFCD08276286;NSC 52181;NSC-52180;NSC-52181;NSC176105;NSC176107;ZB1703;AKOS000120233;AKOS015837821;AKOS015837823;4-t-butylcyclohexane-1-carboxylic acid;4-tert-butyl-cyclohexanecarboxylic acid;4-tert-butylcyclohexane-carboxylic acid;AB06262;NSC-176105;NSC-176107;trans-4-t-butylcyclohexanecarboxylic acid;AS-17248;AS-64517;AS-69893;SY102581;4-tert-Butylcyclohexanecarboxylic acid,c&t;trans-4-tert-Butycyclohexanecarboxylic acid;Cis-4-(tert-butyl)cyclohexanecarboxylicacid;4-(Tert-butyl)cyclohexane-1-carboxylic acid;4-tert-Butylcyclohexanecarboxylic acid, 99%;B1285;B2631;CS-0081079;CS-0453487;EU-0099985;FT-0619506;FT-0633170;trans-4-tert-butyl-cyclohexanecarboxylic acid;4-tert-butylcyclohexanecarboxylic acid (trans);EN300-20265;(1r,4r)-4-tert-butylcyclohexanecarboxylic acid;D88778;T71484;trans-4-tert-butylcyclohexane-1-carboxylic acid;(1r,4r)-4-(tert-butyl)cyclohexanecarboxylic acid;4beta-tert-Butylcyclohexane-1alpha-carboxylic acid;A830221;Cyclohexanecarboxylic acid,1-dimethylethyl)-, cis-;SR-01000597228;4alpha-tert-Butylcyclohexane-1alpha-carboxylic acid;Cyclohexanecarboxylic acid,1-dimethylethyl)-, trans-;J-660041;SR-01000597228-1;Q27159833;Trans-4-(1,1-dimethylethyl)cyclohexanecarboxylic acid;4-tert-Butylcyclohexanecarboxylic acid methyl ester,c&t;4-tert-Butylcyclohexanecarboxylic acid pure trans isomer;Z104477532;4-tert-Butylcyclohexanecarboxylic acid, purum, >=98.0% (T);3-{[(4-chlorobenzyl)oxy]methyl}-5-[(2,5-dimethoxyphenyl)sulfonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

Chemical Property of trans-4-tert-Butylcyclohexanecarboxylic acid

Chemical Property:

• Vapor Pressure: 0.000852mmHg at 25°C
• Melting Point: 5451-55-8
• Boiling Point: 282.9 ºC at 760 mmHg
• PKA: 4.92±0.10(Predicted)
• Flash Point: 136.7 ºC
• PSA: 37.30000
• Density: 0.996 g/cm³
• LogP: 2.92350
• Storage Temp.: Store below +30°C.
• Solubility.: soluble in Methanol
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 183

Purity/Quality:

99.9% ^*data from raw suppliers

4-tert-Butylcyclohexanecarboxylic acid ^*data from reagent suppliers

Safty Information:

• 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: CC(C)(C)C1CCC(CC1)C(=O)O
• Uses: 4-tert-Butylcyclohexanecarboxylic acid may be used in the preparation of N-((S)-3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)-1-henylpropyl)-4-tert-butylcyclohexanecarboxamide. 4-tert-Butylcyclohexanecarboxylic Acid has been used as a reactant in the synthesis of cycloalkylamide derivatives as inhibitors of soluble epoxide hydrolase.

Technology Process of trans-4-tert-Butylcyclohexanecarboxylic acid

There total 3 articles about trans-4-tert-Butylcyclohexanecarboxylic acid 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: 95.0%

4-(1,1-dimethylethyl)benzoic acid (98-73-7) → 4-tert-butylcyclohexanecarboxylic acid (5451-55-8)

Guidance literature:

With hydrogen; platinum(IV) oxide; In acetic acid;

DOI:10.1021/jo01309a007

Reference yield:

carbon monoxide (201230-82-2) + 4-tert-butylcylohexene (2228-98-0) → 4-tert-butylcyclohexanecarboxylic acid (5451-55-8) + Cyclohexanecarboxylic acid, 3-(1,1-dimethylethyl)- (13032-38-7)

Guidance literature:

With carbonylhydridetris(triphenylphosphine)rhodium(I); sodium hydroxide; hydrogen; silver nitrate; Multistep reaction. Title compound not separated from byproducts; 1.) benzene, 7 MPa, 22 h, 2.) water;

Reference yield:

→ 4-tert-butylcyclohexanecarboxylic acid (5451-55-8)

Guidance literature:

DOI:10.1021/jo00894a024

upstream raw materials:

carbon monoxide

4-tert-butylcylohexene

4-(1,1-dimethylethyl)benzoic acid

Downstream raw materials:

4-(tert-butyl)cyclohex-1-ene-1-carboxylic acid

4-tert-butylcylohexene

1-allyl-4-(tert-butyl)cyclohexane

1-carboxaldehyde-4-(1,1-dimethylethyl)-cyclohexane

Refernces

• 1、 Jackson, W. Roy,Lovel, Craig G.. "The Stereochemistry of Organometallic Compounds. XXII The Stereochemistry of Metal-Catalysed Hydrogen Cyanide Addition to Olefins". . p. 2053 - 2067. Retrieved 2007/10/02.