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540-18-1

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540-18-1 Usage

Chemical Properties

Amyl butyrate has a strong, penetrating odor and a sweet taste

Occurrence

Reported found in apple juice

Uses

Amyl Butyrate has been used in such flavors as apricot, pineapple, pear, plum, and sparingly in some perfume compositions.

Definition

ChEBI: The butyrate ester of pentan-1-ol.

Preparation

From n-amyl alcohol and butyric acid in the presence of H2SO4.

Aroma threshold values

Detection: 210 ppb

Taste threshold values

Taste characteristics at 30 ppm: sweet, fruity, banana, pineapple and tropical.

General Description

A colorless liquid. Less dense than water. Flash point 135°F. Boiling point 370°F. May emit acrid fumes and irritating smoke when burned. Used to make plastics.

Reactivity Profile

AMYL BUTYRATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Health Hazard

May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.

Fire Hazard

HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.

Safety Profile

Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.

Check Digit Verification of cas no

The CAS Registry Mumber 540-18-1 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,4 and 0 respectively; the second part has 2 digits, 1 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 540-18:
(5*5)+(4*4)+(3*0)+(2*1)+(1*8)=51
51 % 10 = 1
So 540-18-1 is a valid CAS Registry Number.
InChI:InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

540-18-1SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name pentyl butyrate

1.2 Other means of identification

Product number -
Other names Butanoic acid, pentyl ester

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:540-18-1 SDS

540-18-1Synthetic route

pentan-1-ol
71-41-0

pentan-1-ol

butyric acid
107-92-6

butyric acid

pentyl butyrate
540-18-1

pentyl butyrate

Conditions
ConditionsYield
With salicylic acid resin supported FeCl3 In benzene at 125℃; for 2.05h;97.2%
With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction;96.2%
With DOOl-AlCl3 superacid resin for 4h; Heating;91%
pentan-1-ol
71-41-0

pentan-1-ol

butyryl chloride
141-75-3

butyryl chloride

pentyl butyrate
540-18-1

pentyl butyrate

Conditions
ConditionsYield
With cesium fluoride In acetonitrile at 82℃;5%
pentan-1-ol
71-41-0

pentan-1-ol

vinyl n-butyrate
123-20-6

vinyl n-butyrate

A

pentyl butyrate
540-18-1

pentyl butyrate

B

acetaldehyde
75-07-0

acetaldehyde

Conditions
ConditionsYield
4 A molecular sieve; pig pancreatic lipase In tetrahydrofuran for 24h; Heating;A 91 % Chromat.
B n/a
pentan-1-ol
71-41-0

pentan-1-ol

butanoic acid ethyl ester
105-54-4

butanoic acid ethyl ester

A

ethanol
64-17-5

ethanol

B

pentyl butyrate
540-18-1

pentyl butyrate

Conditions
ConditionsYield
With cutinase (Fusarium solani expressed in E. Coli) at 50℃; Rate constant; transesterification at different water activities;
With cutinase (Fusarium solani expressed in E. Coli) at 50℃; Rate constant; microwave effect on transesterification at different water activities;
amyl iodide
628-17-1

amyl iodide

butyrate silver

butyrate silver

pentyl butyrate
540-18-1

pentyl butyrate

nonan-4-one
4485-09-0

nonan-4-one

pentyl butyrate
540-18-1

pentyl butyrate

Conditions
ConditionsYield
With phosphite dehydrogenase; Cyanidioschyzon merolae strain 10D (NIES-1332) Baeyer-Villiger monooxygenase; Phosphate; NADPH In 1,4-dioxane at 25℃; pH=7.5; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction;
nonan-4-one
4485-09-0

nonan-4-one

A

propyl hexanoate
626-77-7

propyl hexanoate

B

pentyl butyrate
540-18-1

pentyl butyrate

Conditions
ConditionsYield
With baeyer-villiger monooxygenases 2 In ethanol at 24℃; for 24h; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction;A n/a
B n/a
pentyl butyrate
540-18-1

pentyl butyrate

A

pentan-1-ol
71-41-0

pentan-1-ol

B

butyric acid
107-92-6

butyric acid

Conditions
ConditionsYield
With phosphate buffer; pig pancreatic lipase; pentan-3-yl butyrate In water Product distribution; enzymatic discrimination of esters;

540-18-1Relevant articles and documents

Genome mining reveals new bacterial type I Baeyer-Villiger monooxygenases with (bio)synthetic potential

Bianchi, Dario A.,Carabajal, María Ayelén,Ceccoli, Romina D.,Rial, Daniela V.

, (2020/03/19)

Baeyer-Villiger monooxygenases (BVMOs) are oxidorreductases that catalyze the oxidation of ketones in a very selective manner. By genome mining we detected seven putative type I BVMOs in Bradyrhizobium diazoefficiens USDA 110. As we established the phylogenetic relationships among them and with other type I BVMOs, we found out that they belong to different clades of the phylogenetic tree. Thus, we decided to clone and heterologously express five of them. Three of them, each one from a divergent phylogenetic group, were obtained as soluble proteins, allowing us to proceed with their biocatalytic assessment and enzymatic characterization. As to substrate scope and selectivity, we observed a complementary behavior among the three BVMOs. BVMO2 was the more versatile biocatalyst in whole-cell systems while BVMO4 and BVMO5 showed a narrow substrate profile with preference for linear ketones and particular regioselectivity for (±)-cis-bicyclo[3.2.0]hept-2-en-6-one.

Ultrasound technology and molecular sieves improve the thermodynamically controlled esterification of butyric acid mediated by immobilized lipase from Rhizomucor miehei

Fallavena, Lucas P.,Antunes, Fabio H. F.,Alves, Joana S.,Paludo, Natalia,Ayub, Marco A. Z.,Fernandez-Lafuente, Roberto,Rodrigues, Rafael C.

, p. 8675 - 8681 (2014/03/21)

In this research, the effects of ultrasound stirring and the addition of molecular sieves on esterification reactions between butyric acid and several alcohols catalyzed by immobilized lipase from Rhizomucor miehei (Lipozyme RM-IM) were studied. Among the tested alcohols, 1-propanol and isobutanol allowed the highest activities, whereas Lipozyme RM-IM showed poor activities for esterification using secondary and tertiary alcohols. Different solvents were also tested and n-hexane was selected because of its reaction effects, besides being cheaper, available at low boiling point, and ease of recovery. Using the preselected alcohol and solvent, other reaction parameters (butyric acid concentration, temperature, substrate molar rate, and biocatalyst content) were studied to optimize the reaction conditions. Optimal conditions were acid concentration, 0.7 M; substrate molar ratio, 11 alcohol-acid; temperature 45 °C; biocatalyst content, 14% (by substrate mass). Under these conditions, it was possible to obtain a yield of 86% of butyl butyrate in 2.5 h. When molecular sieves (90 mg mmol-1 butytic acid) were added to the reaction, the observed yield increased to 96%. The biocatalyst was used in 5 successive reaction cycles keeping 100% of its initial activity. The overall process productivity was improved 2-fold when compared to the traditional mechanical agitation, showing that ultrasound is a promising technology for application in biocatalysis. The Royal Society of Chemistry.

Discovery of Baeyer-Villiger monooxygenases from photosynthetic eukaryotes

Beneventi, Elisa,Niero, Mattia,Motterle, Riccardo,Fraaije, Marco,Bergantino, Elisabetta

, p. 145 - 154 (2013/12/04)

Baeyer-Villiger monooxygenases are attractive "green" catalysts able to produce chiral esters or lactones starting from ketones. They can act as natural equivalents of peroxyacids that are the catalysts classically used in the organic synthesis reactions, consisting in the cleavage of CC bonds with the concomitant insertion of an oxygen atom. In this study, two type I BVMOs have been identified for the first time in photosynthetic eukaryotic organisms, the red alga Cyanidioschyzon merolae (Cm) and the moss Physcomitrella patens (Pp). A biocatalytic characterization of these newly discovered enzymes, expressed in recombinant forms, was carried out. Both enzymes could be purified as holo enzymes containing a FAD cofactor. Their thermostability was investigated and revealed that the Cm-BVMO is the most thermostable type I BVMO with an apparent melting temperature of 56 C. Substrate profiling revealed that both eukaryotic BVMOs accept a wide range of ketones which include aromatic, aliphatic, aryl aliphatic and bicyclic ketones. In particular, linear aliphatic ketones (C9 and C12), carrying the keto functionality in different positions, resulted to be the best substrates in steady state kinetic analyses. In order to restore the BVMO-typifying sequence motif in the Pp-BVMO, a mutant was prepared (Y160H). Intriguingly, this mutation resulted in higher activities on most tested substrates. The recombinant enzymes displayed kcat values in the 0.1-0.2 s-1 range, which is relatively low when compared with other known type I BVMOs. This may hint to a role in secondary metabolism in these photosynthetic organisms, though their exact function remains to be established.

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