2819-05-8

Basic information

• Product Name: 2-TERT-BUTYLPROPANE-1,3-DIOL
• Synonyms: 2-tert-butyl-3-propanediol;3,3-Dimethyl-2-(hydroxymethyl)-1-butanol;2-TERT-BUTYLPROPANE-1,3-DIOL
• CAS NO: 2819-05-8
• Molecular Formula: C₇H₁₆O₂
• Molecular Weight: 132.2
• EINECS: -0
• Mol File: 2819-05-8.mol
• Article Data: 10

Chemical Properties

• Melting Point: 54-56°C
• Boiling Point: 100-102°C 2mm
• Flash Point: 100-102°C/2mm
• Appearance: /
• Density: 0.947g/cm³
• Vapor Pressure: 0.0329mmHg at 25°C
• Refractive Index: 1.449
• BRN: 1900687
• CAS DataBase Reference: 2-TERT-BUTYLPROPANE-1,3-DIOL(CAS DataBase Reference)
• NIST Chemistry Reference: 2-TERT-BUTYLPROPANE-1,3-DIOL(2819-05-8)
• EPA Substance Registry System: 2-TERT-BUTYLPROPANE-1,3-DIOL(2819-05-8)

Safety Data

• Safety Statements: 22-24/25
• RTECS: TY3540020
• Hazardous Substances Data: 2819-05-8(Hazardous Substances Data)

Usage

Description

2-TERT-BUTYLPROPANE-1,3-DIOL, also known as 2-tert-Butyl-1,3-propanediol, is a colorless liquid chemical compound with the molecular formula C7H16O2. It is characterized by a high boiling point, low volatility, and low toxicity, making it suitable for use in various industrial applications, particularly as a solvent and a building block in the synthesis of other organic compounds.

Uses

Used in Chemical Synthesis:
2-TERT-BUTYLPROPANE-1,3-DIOL is used as a building block in the synthesis of other organic compounds due to its versatile chemical structure and reactivity.
Used in Solvent Applications:
2-TERT-BUTYLPROPANE-1,3-DIOL is used as a solvent in various industrial applications, taking advantage of its high boiling point and low volatility, which make it suitable for use in high-temperature processes.
Used in Commercial and Industrial Settings:
2-TERT-BUTYLPROPANE-1,3-DIOL is used in commercial and industrial settings due to its relatively low toxicity and safety profile, making it a preferred choice for applications where chemical safety is a concern.

InChI:InChI=1/C7H16O2/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3

Upstream product

• 5340-78-3 ethyl 3,3-dimethylbutanoate 
• 1070-83-3 tert-Butylacetic acid 
• 1184-53-8 methylcopper 
• 67-64-1 acetone 
• 105-53-3 diethyl malonate 
• 759-24-0 tert-butylmalonic acid diethyl ester 
• 6802-75-1 diethyl isopropylidenemalonate 
• 55740-28-8 2-(tert-butyl)malonaldehyde 

Downstream Products

• 37434-22-3 trans-5-tert-butyl-2-phenyl-[1,3,2]dithiaphosphinane 
• 37434-22-3 cis-5-tert-butyl-2-phenyl-[1,3,2]dithiaphosphinane 
• 78370-56-6 trans-5-tert-butyl-2-phenyl-1,3,2-dithiaphosphorinane 2-sulfide 
• 78370-55-5 cis-5-tert-butyl-2-phenyl-1,3,2-dithiaphosphorinane 2-sulfide 
• 138741-39-6 (S)-2-Benzyloxymethyl-3,3-dimethyl-butan-1-ol 
• 1284221-70-0 2-tert-butyl-1,3-O-p-methoxybenzylidenepropane-1,3-diol 
• 1073630-76-8 2-({[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxy}methyl)-3,3-dimethylbutan-1-ol 
• 122700-51-0 cis-2-(diphenylphosphinoyl)-5-tert-butyl-1,3-dioxane 
• 122700-52-1 trans-2-(diphenylphosphinoyl)-5-tert-butyl-1,3-dioxane 
• 66016-27-1 3-tert-butyl-cyclobutanecarboxylic acid 
• 252954-90-8 4,4-dimethyl-1-phenyl-3-triethylsilanyloxymethyl-pentan-2-one 

Relevant articles and documents

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Synthesis and acidity of conformationally constrained 1,3-oxathiane S-oxides

Conformationally constrained 5-tert-butyl 1,3-oxathiane was synthesized and oxidation led to the diastereoisomeric sulfoxides and the respective sulfone. Stereoelectronic effects are discussed for these compounds and their corresponding 2-carbanions. pKavalues are calculated for these compounds and compared with the respective 1,3-dithiane-derived sulfide, the sulfoxides, and the sulfone.

Esters of 2,5-multisubstituted-1,3-dioxane-2-carboxylic acid: their conformational analysis and selective hydrolysis

The carbomethoxy group at the C2 position of the 2,5-multisubstituted 1,3-dioxanes prefers the axial conformation rather than the equatorial one due to an anomeric effect. The trans isomers of the 5-monosubstituted compounds are more selectively hydrolyzed than the cis isomers. Based on the calculated results, hydrolysis to the trans isomers is attributed to the larger carbonyl charges of the trans than those of the cis isomers. The anomeric and homoanomeric effects will explain the axial preference of the carbomethoxy group and selective hydrolysis to the trans isomers. Furthermore, the calculated stability between the cis and trans isomers is in good agreement with the experimental results in the equilibrium state.