2612-26-2

Basic information

• Product Name: 2-N-BUTYLPROPANE-1,3-DIOL
• Synonyms: 2-BUTYL-1,3-PROPANEDIOL;2-(HYDROXYMETHYL)HEXAN-1-OL;2-N-BUTYLPROPANE-1,3-DIOL;3-Propanediol,2-butyl-1;2-Butylpropane-1,3-diol
• CAS NO: 2612-26-2
• Molecular Formula: C₇H₁₆O₂
• Molecular Weight: 132.2
• Product Categories: Propanes/propenes
• Mol File: 2612-26-2.mol
• Article Data: 16

Chemical Properties

• Boiling Point: 242.8 ºC at 760 mmHg
• Flash Point: 112.3 ºC
• Appearance: /
• Density: 0.947 g/cm³
• Vapor Pressure: 0.00564mmHg at 25°C
• Refractive Index: 1.45
• Storage Temp.: 2-8°C
• PKA: 14.51±0.10(Predicted)
• CAS DataBase Reference: 2-N-BUTYLPROPANE-1,3-DIOL(CAS DataBase Reference)
• NIST Chemistry Reference: 2-N-BUTYLPROPANE-1,3-DIOL(2612-26-2)
• EPA Substance Registry System: 2-N-BUTYLPROPANE-1,3-DIOL(2612-26-2)

Safety Data

• Statements: 20/21-65
• Safety Statements: 26-36
• Hazardous Substances Data: 2612-26-2(Hazardous Substances Data)

Usage

General Description

2-N-Butylpropane-1,3-diol, also known as 2-n-butyl-1,3-propanediol, is a chemical compound with the formula C7H16O2. It is a colorless, odorless liquid with a slightly sweet taste. This chemical is commonly used as a solvent, humectant, and viscosity-decreasing agent in various industrial and personal care products. It is also used as a plasticizer in the production of polymers and plastics. 2-N-Butylpropane-1,3-diol has low volatility and is considered to be non-toxic, making it a relatively safe and versatile chemical for various applications.

InChI:InChI=1/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3

Upstream product

• 133-08-4 diethyl butylmalonate 
• 928-95-0 (E)-2-Hexen-1-ol 
• 58243-89-3 (±)-2-butyl-3-hydroxypropionic acid 
• 2985-32-2 butylmalonic acid monoethyl ester 
• 39520-22-4 dimethyl 2-butylmalonate 

Downstream Products

• 74800-51-4 5-Butyl-2-(4-hexyloxy-phenyl)-[1,3]dioxane 
• 81221-02-5 5-Butyl-2-(4-hexyloxy-phenyl)-[1,3]dioxane 
• 74800-52-5 5-Butyl-2-(4-heptyloxy-phenyl)-[1,3]dioxane 
• 81221-03-6 5-Butyl-2-(4-heptyloxy-phenyl)-[1,3]dioxane 
• 81221-04-7 5-Butyl-2-(4-octyloxy-phenyl)-[1,3]dioxane 
• 81221-04-7 5-Butyl-2-(4-octyloxy-phenyl)-[1,3]dioxane 
• 74800-53-6 5-Butyl-2-(4-nonyloxy-phenyl)-[1,3]dioxane 
• 81231-46-1 5-Butyl-2-(4-nonyloxy-phenyl)-[1,3]dioxane 
• 86103-44-8 2-butylpropane-1,3-diol di-p-toluenesulphonate 
• 344578-19-4 C₁₉H₂₄O₆S₂ 
• 74800-50-3 5-Butyl-2-(4-pentyloxy-phenyl)-[1,3]dioxane 
• 81221-01-4 5-Butyl-2-(4-pentyloxy-phenyl)-[1,3]dioxane 
• 74800-48-9 5-Butyl-2-(4-propoxy-phenyl)-[1,3]dioxane 
• 81220-99-7 5-Butyl-2-(4-propoxy-phenyl)-[1,3]dioxane 

Relevant articles and documents

Conformational analysis and selective hydrolysis of 2,5-disubstituted-1,3-dioxane-2-carboxylic acid esters

5-Alkyl-2-methyl-2-carbomethoxy-1,3-dioxanes were found to have a cis preferential configuration in the equilibrium state, and the ester hydrolysis rate of the trans-isomers was faster than that of the cis-isomers. Conformational analysis and charge calculation of the carbomethoxy group in both dioxanes elucidated this selectivity.

Ruthenium-catalysed synthesis of 2- and 3-substituted quinolines from anilines and 1,3-diols

A straightforward synthesis of substituted quinolines is described by cyclocondensation of anilines with 1,3-diols. The reaction proceeds in mesitylene solution with catalytic amounts of RuCl3·xH 2O, PBu3 and MgBr2·OEt2. The transformation does not require any stoichiometric additives and only produces water and dihydrogen as byproducts. Anilines containing methyl, methoxy and chloro substituents as well as naphthylamines were shown to participate in the heterocyclisation. In the 1,3-diol a substituent was allowed in the 1- or the 2-position giving rise to 2- and 3-substituted quinolines, respectively. The best results were obtained with 2-alkyl substituted 1,3-diols to afford 3-alkylquinolines. The mechanism is believed to involve dehydrogenation of the 1,3-diol to the 3-hydroxyaldehyde which eliminates water to the corresponding α,β-unsaturated aldehyde. The latter then reacts with anilines in a similar fashion as observed in the Doebner-von Miller quinoline synthesis.

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.