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557-00-6

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557-00-6 Usage

Chemical Properties

Propyl isovalerate has a fruity odor and a bittersweet flavor similar to apple.

Occurrence

Reported found in banana, Gruyere de Comte cheese and jackfruit.

Preparation

By prolonged boiling of propyl alcohol with isovaleric acid in benzene in the presence of concentrated H2SO4.

Aroma threshold values

Detection: 8.7 to 33 ppb

Check Digit Verification of cas no

The CAS Registry Mumber 557-00-6 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,5 and 7 respectively; the second part has 2 digits, 0 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 557-00:
(5*5)+(4*5)+(3*7)+(2*0)+(1*0)=66
66 % 10 = 6
So 557-00-6 is a valid CAS Registry Number.
InChI:InChI=1/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3

557-00-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name propyl 3-methylbutanoate

1.2 Other means of identification

Product number -
Other names propyl iso-valerianate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:557-00-6 SDS

557-00-6Synthetic route

propan-1-ol
71-23-8

propan-1-ol

3-methylbutyric acid
503-74-2

3-methylbutyric acid

propyl isovalerate
557-00-6

propyl isovalerate

Conditions
ConditionsYield
With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction;64.3%
With sulfuric acid In 1,4-dioxane at 60℃; Equilibrium constant;
With sulfuric acid In 1,4-dioxane at 60℃; Rate constant; Equilibrium constant;
With sulfuric acid; benzene
With sulfuric acid In 1,4-dioxane at 60℃;
propyl isovalerate
557-00-6

propyl isovalerate

A

propan-1-ol
71-23-8

propan-1-ol

B

3-methylbutyric acid
503-74-2

3-methylbutyric acid

Conditions
ConditionsYield
With sulfuric acid; water In 1,4-dioxane at 60℃; Rate constant; Equilibrium constant;

557-00-6Relevant articles and documents

A method for esterification reaction rate prediction of aliphatic monocarboxylic acids with primary alcohols in 1,4-dioxane based on two parametrical taft equation

Vojtko, Jan,Tomcik, Peter

, p. 189 - 196 (2014/02/14)

Esterification reaction rates of aliphatic monocarboxylic acids with primary alcohols in 1,4-dioxane as inert solvent were investigated. Acids were esterified with 1-propanol and alcohols with acetic acid as model reactants at a constant temperature of 60°C, at a fixed ionic strength and pH in a batch reactor with a constant volume. For evaluation of reaction rates, an exact kinetic equation for the equilibrium reaction was applied. Under these conditions and for low reactants, concentrations reaction rate depends only on the structure of reactants and, therefore, can be predicted by a correlation equation with two Taft coefficients (inductive and steric effects). From these equations, it is possible to estimate the esterification reaction rate constant for other acid-alcohol pairs. This methodology may also be suitable for other kinetic systems measured under comparable experimental conditions.

Determination of Organic Acid Structure Effect on the Equilibrium Constant of Esterification

Vojtko, J.

, p. 1227 - 1235 (2007/10/02)

Equilibrium constants of esterification were measured using both static and dynamic methods.Simultaneously, the measured rate constants of the organic acids esterifications with propanol and the rate constants of propylesters hydrolysis were correlated by the Taft's-equation.It was found, that the equilibrium constant of this reaction does not depend on the structure of the organic acid, and has for T = 60 deg C the value 3.96 +/- 0.08.

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