67031-82-7

Basic information

• Product Name: 1-(3-Pyridyl)ethyl=benzoate
• Synonyms: 1-(3-Pyridyl)ethyl=benzoate
• CAS NO: 67031-82-7
• Molecular Formula: C₁₄H₁₃NO₂
• Molecular Weight: 227.25852
• Mol File: 67031-82-7.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 357°C at 760 mmHg
• Flash Point: 169.7°C
• Appearance: /
• Density: 1.144g/cm³
• Vapor Pressure: 2.8E-05mmHg at 25°C
• Refractive Index: 1.571
• CAS DataBase Reference: 1-(3-Pyridyl)ethyl=benzoate(CAS DataBase Reference)
• NIST Chemistry Reference: 1-(3-Pyridyl)ethyl=benzoate(67031-82-7)
• EPA Substance Registry System: 1-(3-Pyridyl)ethyl=benzoate(67031-82-7)

Safety Data

• Hazardous Substances Data: 67031-82-7(Hazardous Substances Data)

Usage

InChI:InChI=1/C14H13NO2/c1-11(13-8-5-9-15-10-13)17-14(16)12-6-3-2-4-7-12/h2-11H,1H3

Upstream product

• 98-88-4 benzoyl chloride 
• 4754-27-2 1-(3-Pyridyl)ethanol 
• 350-03-8 methyl-3-pyridylketone 

Downstream Products

• 5096-11-7 (S)-3-(1-hydroxyethyl)pyridine 
• 5096-11-7 (R)-1-(3-pyridyl)ethanol 

Relevant articles and documents

The importance of ester and alkoxy type functionalities for the chemo- And enantio-recognition of substrates by hydrolysis with Candida rugosa lipase

Racemic esters of 1-phenyl- and 1-(pyridyl)ethyl acetates 1a-c (R = Me, Ph) were subjected to hydrolysis in water in the presence of Candida rugosa lipase (CRL). 1-Pyridylethyl acetates (1, R = Me) are hydrolyzed by crude CRL (C-CRL) and isopropanol (isopropyl alcohol) treated CRL (PT-CRL) at very low rates, and the enantiorecognition was disappointing. By using 1-pyridylethyl benzoates (1, R = Ph) the results differed greatly: hydrolysis occurred much faster, and the enantiorecognition was good for 3- and 4-pyridyl derivatives and excellent for 2-pyridyl derivative. Analogous results were obtained by submitting the 1-phenylethanol esters 4 to enzymatic hydrolysis under the same experimental conditions. The hydrolysis of methyl o-acetoxybenzoates 7 (R = Me) gave quantitatively the deacetylated methyl o-hydroxybenzoates 9 (R = Me) by using either C-CRL or PT-CRL. A complete reversed selectivity is observed in the hydrolysis of phenyl o-acetoxybenzoates 7 (R = Ph) catalyzed by PT-CRL. Molecular modeling studies, aimed at probing the substrate specificity and the enantioselectivity of enzyme in terms of its three-dimensional structure is reported. The Royal Society of Chemistry 2000.