3-tert-Butyladipic acid

Base Information

• Chemical Name: 3-tert-Butyladipic acid
• CAS No.: 10347-88-3
• Molecular Formula: C10H18O4
• Molecular Weight: 202.251
• Hs Code.: 2917190090
• European Community (EC) Number: 233-759-3
• NSC Number: 158330
• UNII: FX4G9MGU67
• DSSTox Substance ID: DTXSID701020317
• Nikkaji Number: J236.782C
• Mol file: 10347-88-3.mol

Synonyms:3-tert-Butyladipic acid;10347-88-3;3-(tert-butyl)hexanedioic acid;3-tert-Butylhexanedioic acid;Hexanedioic acid, 3-(1,1-dimethylethyl)-;3-t-Butyl-hexanedioic acid;EINECS 233-759-3;NSC-158330;3-(tert-Butyl)hexanedioicacid;NSC158330;beta-tert-Butyl-adipic acid;FX4G9MGU67;3-tert-butyl-hexanedioic acid;3-TERT-BUTYLADIPICACID;SCHEMBL1768940;3-tert-Butylhexanedioic acid #;Hexanedioic acid, 3-tert-butyl-;CHEBI:167756;DTXSID701020317;3-(TERT-BUTYL)-ADIPIC ACID;3-tert-Butyl-1,6-hexanedioic acid;MFCD00020550;AKOS001684254;3-(1,1-Dimethylethyl)hexanedioic acid;CCG-116669;NSC 158330;NCGC00319468-01;AS-10062;3-?(TERT-?BUTYL)?-?ADIPIC ACID;CS-0335587;FT-0657193;UNM000000713301;D84359;AB01315960-02;J-000983

Chemical Property of 3-tert-Butyladipic acid

Chemical Property:

• Appearance/Colour: white fine crystalline powder
• Vapor Pressure: 6.55E-06mmHg at 25°C
• Melting Point: 112-115 °C
• Refractive Index: 1.4393 (estimate)
• Boiling Point: 352.4 °C at 760 mmHg
• Flash Point: 181.1 °C
• PSA: 74.60000
• Density: 1.103 g/cm³
• LogP: 1.98820
• Water Solubility.: 4.89g/L at 20℃
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 202.12050905
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

99% ^*data from raw suppliers

3-(tert-Butyl)hexanedioicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C(CCC(=O)O)CC(=O)O
• Uses: 3-(tert-Butyl)hexanedioic acid is a useful reactant for the synthesis of hexamethylenetetrathiafulvalene derivatives with substituted bulky alkyl groups which are studied for their transistor properties.

Technology Process of 3-tert-Butyladipic acid

There total 21 articles about 3-tert-Butyladipic 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: 98.0%

4-tercbutyl-cyclohexanone (98-53-3) → 2-tert-butyl-1,4-butanedicarboxylic acid (10347-88-3)

Guidance literature:

With oxygen; trifluoroacetic acid; sodium nitrite; at 0 - 20 ℃; for 5.25h; Product distribution / selectivity;

Reference yield: 92.0%

4-(1,1-dimethylethyl)-cyclohexanol (98-52-2) → 2-tert-butyl-1,4-butanedicarboxylic acid (10347-88-3)

Guidance literature:

With oxygen; sodium nitrite; In trifluoroacetic acid; at 0 - 20 ℃; for 5h;

DOI:10.1016/j.tetlet.2004.09.037

Reference yield: 88.0%

4-t-Butyl-2-nitrocyclohexanone (81842-54-8) → 2-tert-butyl-1,4-butanedicarboxylic acid (10347-88-3)

Guidance literature:

With dihydrogen peroxide; potassium carbonate; In methanol; for 10h; Ambient temperature;

DOI:10.1055/s-1988-27754

upstream raw materials:

4-(1,1-dimethylethyl)-cyclohexanol

1-acetoxy-4-tert-butylcyclohexene

1,2-Dimethyl-4-tert.-butyl-cyclohex-1-en

(2R,4S)-4-tert-Butyl-2-phenylsulfanyl-cyclohexanone

Downstream raw materials:

tert-butylcyclopentane

3-tert-Butyl-cyclopentanone

Refernces

• 1、 Rauen, Anna Lisa,Waldvogel, Siegfried R.,Weinelt, Frank. "Sustainable electroorganic synthesis of lignin-derived dicarboxylic acids". . p. 5956 - 5960. Retrieved 2020.
• 2、 Overberger et al.. "-". . p. 2540,2542. Retrieved 1951.
• 3、 Tang,Kennedy. "Oxidation of homochiral ketals by rhenium(VII) oxide. V". . p. 7823 - 7826. Retrieved 1992.
• 4、 Harrison, Justin R.,Sarkar, Sandipan,Hampton, Shahienaz,Riley, Jennifer,Stojanovski, Laste,Sahlberg, Christer,Appelqvist, Pia,Erath, Jessey,Mathan, Vinodhini,Rodriguez, Ana,Kaiser, Marcel,Pacanowska, Dolores Gonzalez,Read, Kevin D.,Johansson, Nils Gunnar,Gilbert, Ian H.. "Discovery and Optimization of a Compound Series Active against Trypanosoma cruzi, the Causative Agent of Chagas Disease". . p. 3066 - 3089. Retrieved 2021/06/14.
• 5、 -. "PROCESS FOR PRODUCING ALIPHATIC DICARBOXYLIC ACID COMPOUND". Page/Page column 6. . Retrieved 2008/06/13.