2,2-Dimethyl-1,3-butanediol

Base Information

• Chemical Name: 2,2-Dimethyl-1,3-butanediol
• CAS No.: 76-35-7
• Molecular Formula: C6H14O2
• Molecular Weight: 118.176
• NSC Number: 35407
• UNII: JF05669963
• DSSTox Substance ID: DTXSID10870397
• Nikkaji Number: J42.100F
• Wikidata: Q27281479
• Mol file: 76-35-7.mol

Synonyms:2,2-Dimethyl-1,3-butanediol;1,3-BUTANEDIOL, 2,2-DIMETHYL-;76-35-7;2,2-dimethylbutane-1,3-diol;NSC 35407;BRN 1732846;AI3-26037;UNII-JF05669963;NSC-35407;JF05669963;4-01-00-02573 (Beilstein Handbook Reference);1,3-BUTANEDIOL,2,2-DIMETHYL-;NSC35407;SCHEMBL569102;DTXSID10870397;WLN: QY1&X1&1&1Q;2,2,3-trimethyl-1,3-propanediol;MFCD00021876;AKOS024429101;LS-45828;EN300-7331665;Q27281479

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

Chemical Property:

• Melting Point: -12.8°C
• Refractive Index: 1.4410
• Boiling Point: 200.5 °C at 760 mmHg
• Flash Point: 87.6 °C
• PSA: 40.46000
• Density: 0.96 g/cm³
• LogP: 0.38570
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 118.099379685
• Heavy Atom Count: 8
• Complexity: 68.9

Purity/Quality:

99%, ^*data from raw suppliers

2,2-DIMETHYL-1,3-BUTANEDIOL AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(C)(C)CO)O

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

There total 4 articles about 2,2-Dimethyl-1,3-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:

(3,3-dimethyloxiranyl)methanol (18511-56-3) + trimethylaluminum (75-24-1) → 3,3-dimetylbutan-1,2-diol (59562-82-2) + 2,2-dimethyl-1,3-butanediol (76-35-7)

Guidance literature:

In n-heptane; dichloromethane; for 16h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; Ambient temperature;

DOI:10.1016/S0040-4020(97)00453-5

Reference yield:

(3,3-dimethyloxiranyl)methanol (18511-56-3) + trimethylaluminum (75-24-1) → 2,2-dimethyl-1,3-butanediol (76-35-7) + pivalaldehyde (630-19-3)

Guidance literature:

With sodium periodate; Yield given. Multistep reaction. Yields of byproduct given; 1.) CH₂Cl₂, heptane, room temp., 16 h, 2.) THF, H₂O (1:1), room temp., 2 h;

DOI:10.1016/S0040-4020(97)00453-5

Reference yield:

2,2-dimethyl-3-hydroxypropionaldehyde (597-31-9) + methylmagnesium iodide → 2,2-dimethyl-1,3-butanediol (76-35-7) + 2,2-Dimethyl-1,3-propanediol (126-30-7)

Guidance literature:

upstream raw materials:

methyl magnesium iodide

2,2-dimethyl-3-hydroxypropionaldehyde

diethyl ether

(3,3-dimethyloxiranyl)methanol

Downstream raw materials:

4,5,5-trimethyl-2-phenyl-[1,3,2]dioxaborinane

2-methyl-but-2-ene

2,3-dimethylbutanal

3,3-dimethyltetrahydrofuran

Refernces