3,3-Dimethyl-1-butanol

Base Information

• Chemical Name: 3,3-Dimethyl-1-butanol
• CAS No.: 624-95-3
• Molecular Formula: C6H14O
• Molecular Weight: 102.177
• Hs Code.: 29051990
• European Community (EC) Number: 210-872-6
• NSC Number: 54158
• UNII: 543OYD666T
• DSSTox Substance ID: DTXSID3060796
• Nikkaji Number: J94.875F
• Wikipedia: 3,3-Dimethyl-1-butanol
• Wikidata: Q25109997
• ChEMBL ID: CHEMBL25029
• Mol file: 624-95-3.mol

Synonyms:3,3-dimethyl-1-butanol;3,3-dimethylbutan-1-ol

Chemical Property of 3,3-Dimethyl-1-butanol

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 2.2mmHg at 25°C
• Melting Point: ?60 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)
• Boiling Point: 143 °C at 760 mmHg
• PKA: 15.17±0.10(Predicted)
• Flash Point: 47.8 °C
• PSA: 20.23000
• Density: 0.816 g/cm³
• LogP: 1.41490
• Storage Temp.: 2-8°C
• Water Solubility.: Slightly soluble in water.
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 102.104465066
• Heavy Atom Count: 7
• Complexity: 42.6

Purity/Quality:

99% ^*data from raw suppliers

3,3-Dimethyl-1-butanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 23-24/25-23/24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CC(C)(C)CCO
• Uses: 3,3-Dimethyl-1-butanol, is an organic building block used for the synthesis of various pharmaceutical compounds. It is an important intermediate in the synthesis of Neotame, an enhanced sweetening agent.

Technology Process of 3,3-Dimethyl-1-butanol

There total 36 articles about 3,3-Dimethyl-1-butanol 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: 86.0%

tert-Butyl-(3,3-dimethyl-butoxy)-dimethyl-silane → 3,3-dimethylbutanol (624-95-3)

Guidance literature:

With dichloro bis(acetonitrile) palladium(II); In water; acetone; at 75 ℃; for 18h;

DOI:10.1021/jo952210d

Reference yield: 84.0%

tert-Butylacetic acid (1070-83-3) → 3,3-dimethylbutanol (624-95-3)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 12h; Heating;

DOI:10.1021/jo970268h

Reference yield: 81.0%

1-chloro-3,3-dimethylbutane (2855-08-5) → 3,3-dimethylbutanol (624-95-3)

Guidance literature:

With potassium hydroxide; acetic acid; In water; ethylene glycol;

upstream raw materials:

oxirane

tert-butylmagnesium chloride

3,3-dimethylbutyl bromide

tert-butylethylene

Downstream raw materials:

methyl-phosphonic acid-(3,3-dimethyl-butyl ester)-fluoride

3,3-dimethylbutyl bromide

2,2-dimethylpropane

1-chloro-3,3-dimethylbutane

Refernces

• 1、 -. "Production process 3 and 3 - dimethyl butyraldehyde". Paragraph 0031; 0034; 0036; 0038; 0040; 0042. . Retrieved 2020/11/13.
• 2、 Osako, Takao,Torii, Kaoru,Hirata, Shuichi,Uozumi, Yasuhiro. "Chemoselective continuous-flow hydrogenation of aldehydes catalyzed by platinum nanoparticles dispersed in an amphiphilic resin". . p. 7371 - 7377. Retrieved 2017/11/09.