3,3-Dimethyl-1,2-butanediol

Base Information

• Chemical Name: 3,3-Dimethyl-1,2-butanediol
• CAS No.: 59562-82-2
• Molecular Formula: C6H14 O2
• Molecular Weight: 118.176
• Hs Code.: 29053995
• European Community (EC) Number: 261-805-2
• DSSTox Substance ID: DTXSID50974969
• Nikkaji Number: J236.671A
• Mol file: 59562-82-2.mol

Synonyms:3,3-Dimethyl-1,2-butanediol;59562-82-2;3,3-Dimethylbutane-1,2-diol;1,2-Butanediol, 3,3-dimethyl-;EINECS 261-805-2;SCHEMBL45562;3,3-dimethyl 1,2-butanediol;DTXSID50974969;MFCD00010735;AKOS015916591;FT-0614067;EN300-1240484;J-640293;J-800297;3,3-Dimethyl-1,2-butanediol, technical grade, >=85%

Chemical Property of 3,3-Dimethyl-1,2-butanediol

Chemical Property:

• Vapor Pressure: 0.199mmHg at 25°C
• Melting Point: 37-39 °C
• Refractive Index: 1.4412 (estimate)
• Boiling Point: 201-202°C
• PKA: 14.49±0.20(Predicted)
• Flash Point: 98 °C
• PSA: 40.46000
• Density: 0.96g/cm³
• LogP: 0.38570
• Sensitive.: Hygroscopic
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 118.099379685
• Heavy Atom Count: 8
• Complexity: 63.4

Purity/Quality:

98%Min ^*data from raw suppliers

3,3-Dimethyl-1,2-butanediol technical grade, ≥85% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CC(C)(C)C(CO)O

Technology Process of 3,3-Dimethyl-1,2-butanediol

There total 41 articles about 3,3-Dimethyl-1,2-butanediol 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: 99.0%

3,3-dimethyl-1,2-butylene carbonate → methanol (67-56-1) + 3,3-dimetylbutan-1,2-diol (59562-82-2)

Guidance literature:

With C₂₃H₂₁MnN₂O₃P⁽¹⁺⁾*Br^(1-); potassium tert-butylate; hydrogen; In 1,4-dioxane; at 140 ℃; for 16h; under 37503.8 Torr; Autoclave;

DOI:10.1002/anie.201805630

Reference yield: 89.0%

3,3-dimethyl-1,2-butylene carbonate → 3,3-dimetylbutan-1,2-diol (59562-82-2)

Guidance literature:

With potassium tert-butylate; hydrogen; C₁₆H₁₈BrCoINO₂; In dibutyl ether; at 160 ℃; for 20h; under 45004.5 Torr; Sealed tube; Autoclave;

DOI:10.1002/cctc.202001490

Reference yield: 87.0%

(S)-2-hydroxy-3,3-dimethylbutanoic acid (21641-92-9,851866-86-9) → (2S)-3,3-dimethylbutane-1,2-diol (31612-63-2,59562-82-2,91049-44-4,92621-91-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 23 ℃; for 2h;

upstream raw materials:

1,2-epoxy-3,3-dimethylbutane

tert-butylethylene

(+/-)-ethyl 2-hydroxy-3,3-dimethylbutanoate

tri-n-butylstannylmethanol

Downstream raw materials:

(2R,6S,7R,9R,14S)-14-tert-Butyl-2,9-diphenyl-1,8,13,16-tetraoxa-dispiro[5.0.5.4]hexadecane

(2S)-3,3-dimethylbutane-1,2-diol

(2R,4S)-4-tert-Butyl-2-phenyl-[1,3]dioxolane

(2S,4S)-4-tert-Butyl-2-phenyl-[1,3]dioxolane

Refernces

• 1、 Dahiya, Pardeep,Gangwar, Manoj Kumar,Sundararaju, Basker. "Well-defined Cp*Co(III)-catalyzed Hydrogenation of Carbonates and Polycarbonates". . p. 934 - 939. Retrieved 2020/12/15.
• 2、 Iron, Mark A.,Khenkin, Alexander M.,Neumann, Ronny,Somekh, Miriam. "The formyloxyl radical: Electrophilicity, C-H bond activation and anti-Markovnikov selectivity in the oxidation of aliphatic alkenes". . p. 11584 - 11591. Retrieved 2020/11/23.