2,5-Dimethyl-2,5-hexanediol

Base Information

• Chemical Name: 2,5-Dimethyl-2,5-hexanediol
• CAS No.: 110-03-2
• Molecular Formula: C8H18O2
• Molecular Weight: 146.23
• Hs Code.: 2905.39
• European Community (EC) Number: 203-731-5
• NSC Number: 5595
• UNII: 3PNB2S8721
• DSSTox Substance ID: DTXSID0026830
• Nikkaji Number: J126.489C
• Wikidata: Q8487586
• ChEMBL ID: CHEMBL1476371
• Mol file: 110-03-2.mol

Synonyms:2,5-DIMETHYL-2,5-HEXANEDIOL;110-03-2;2,5-Dimethylhexane-2,5-diol;2,5-Hexanediol, 2,5-dimethyl-;Dimethylhexanediol;1,1,4,4-Tetramethyl-1,4-butanediol;2,5-DIHYDROXY-2,5-DIMETHYLHEXANE;UNII-3PNB2S8721;DTXSID0026830;2,5-dimethyl-hexane-2,5-diol;HSDB 5395;3PNB2S8721;NSC 5595;NSC-5595;EINECS 203-731-5;AI3-20685;EC 203-731-5;NSC5595;MFCD00004473;SCHEMBL37987;MLS001055396;2,5-dimethyl-2,5-hexandiol;DTXCID106830;CHEMBL1476371;HMS3039I04;STR04292;Tox21_200281;1,4,4-Tetramethyl-1,4-butanediol;STK067727;AKOS008967365;2,5-Dimethyl-2,5-hexanediol, 97%;NCGC00090935-01;NCGC00090935-02;NCGC00257835-01;CAS-110-03-2;SMR000677933;HEXANE-2,5-DIOL, 2,5-DIMETHYL-;CS-0015308;D1167;FT-0610468;2,5-DIMETHYL-2,5-HEXANEDIOL [HSDB];EN300-51669;A802131;Q8487586;W-108698;Z57147150;2,5-Dimethyl-2,5-hexanediol, purum, >=97.0% (GC)

Chemical Property of 2,5-Dimethyl-2,5-hexanediol

Chemical Property:

• Appearance/Colour: white crystalline flakes
• Vapor Pressure: 0.0328mmHg at 25°C
• Melting Point: 86-90 °C
• Refractive Index: 1.453
• Boiling Point: 215.1 °C at 760 mmHg
• PKA: 15.07±0.29(Predicted)
• Flash Point: 126.7 °C
• PSA: 40.46000
• Density: 0.939 g/cm³
• LogP: 1.30840
• Storage Temp.: Store below +30°C.
• Water Solubility.: SOLUBLE
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 146.130679813
• Heavy Atom Count: 10
• Complexity: 91.8

Purity/Quality:

99% ^*data from raw suppliers

2,5-Dimethyl-2,5-hexanediol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CC(C)(CCC(C)(C)O)O
• Uses: 2,5-Dimethyl-2,5-hexanediol was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.

Technology Process of 2,5-Dimethyl-2,5-hexanediol

There total 42 articles about 2,5-Dimethyl-2,5-hexanediol 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: 98.5%

2,5-dihydroxy-2,5-dimethyl-3-hexyne (142-30-3) → 2,5-dimethyl-2,5-hexanediol (110-03-2)

Guidance literature:

With hydrogen; 0.25% Pd/Al2O3; In xylene; at 80 ℃; under 22502.3 Torr; Product distribution / selectivity;

Reference yield: 51.0%

2,5-dimethyl-1-hexene (6975-92-4) → 2,5-dimethyl-2,5-hexanediol (110-03-2)

Guidance literature:

With sodium tetrahydroborate; iron(II) phthalocyanine; dimethylsulfide; oxygen; In ethanol; at 20 ℃; under 760.051 Torr;

DOI:10.1002/anie.201308675

Reference yield: 41.0%

2,5-dimethylhex-2-ene (3404-78-2) → 2,5-dimethyl-2,5-hexanediol (110-03-2)

Guidance literature:

With sodium tetrahydroborate; iron(II) phthalocyanine; dimethylsulfide; oxygen; In ethanol; at 20 ℃; under 760.051 Torr;

DOI:10.1002/anie.201308675

upstream raw materials:

2,5-dibromo-2,5-dimethyl-hexane

methyl magnesium iodide

2,5-hexanedione

methylmagnesium bromide

Downstream raw materials:

5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-ol

4,4,7,7-tetramethyl-2-phenyl-[1,3,2]dioxaborepane

2,5-dimethyl-1,5-hexadiene

2-isopropyl-4,6-dimethyl-cyclohex-3-enecarbaldehyde

Refernces

• 1、 Griesbaum,K. et al.. "-". . p. 1887 - 1892. Retrieved 1964.
• 2、 Barton, Derek H. R.,Jacob, Marc,Peralez, Eric. "A novel and efficient alkyl radical trap in aqueous medium". . p. 9201 - 9204. Retrieved 1999.
• 3、 Smirnov et al.. "". . . Retrieved 1968.
• 4、 Byrne, Fergal,Forier, Bart,Bossaert, Greet,Hoebers, Charly,Farmer, Thomas J.,Clark, James H.,Hunt, Andrew J.. "2,2,5,5-Tetramethyltetrahydrofuran (TMTHF): A non-polar, non-peroxide forming ether replacement for hazardous hydrocarbon solvents". . p. 3671 - 3678. Retrieved 2017/08/15.
• 5、 -. "An acetylenic condensation method for producing 2,5-dimethyl -2,5-hexane diol". Paragraph 0028-0030. . Retrieved 2017/03/08.