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CAS

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2198-61-0

Isopentyl hexanoate, also known as isoamyl hexanoate, is a synthetic flavoring agent characterized by its stable, colorless liquid form and a fruity odor. It is soluble in alcohol, fixed oils, and mineral oil, and is prepared by esterification of caproic acid with isomeric amyl alcohols derived from sources such as fusel oil. Isopentyl hexanoate has a chemical structure defined by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It is known for its apple, pineapple, fruity, green, and sweet odor.

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  • 2198-61-0 Structure

  • Basic information

    1. Product Name: Isopentyl hexanoate
    2. Synonyms: Hexanoic acid, 3-methylbutyl ester;Hexanoic acid, isopentyl ester;Hexanoicacid,3-methylbutylester;hexanoicacid,isopentylester;isopentyl caproate;3-METHYLBUTYL HEXANOATE;AMYL (ISO) CAPROATE;METHYLBUTYL CAPROATE
    3. CAS NO:2198-61-0
    4. Molecular Formula: C11H22O2
    5. Molecular Weight: 186.29
    6. EINECS: 218-600-8
    7. Product Categories: Alphabetical Listings;Certified Natural ProductsFlavors and Fragrances;Flavors and Fragrances;I-L
    8. Mol File: 2198-61-0.mol

  • Chemical Properties

    1. Melting Point: -47°C (estimate)
    2. Boiling Point: 222 °C(lit.)
    3. Flash Point: 185 °F
    4. Appearance: COA
    5. Density: 0.86 g/mL at 25 °C(lit.)
    6. Vapor Pressure: 0.0861mmHg at 25°C
    7. Refractive Index: n20/D 1.42(lit.)
    8. Storage Temp.: Store below +30°C.
    9. Solubility: N/A
    10. Water Solubility: Insoluble in water
    11. CAS DataBase Reference: Isopentyl hexanoate(CAS DataBase Reference)
    12. NIST Chemistry Reference: Isopentyl hexanoate(2198-61-0)
    13. EPA Substance Registry System: Isopentyl hexanoate(2198-61-0)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: 24/25
    4. WGK Germany: 2
    5. RTECS: MO8389300
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 2198-61-0(Hazardous Substances Data)

2198-61-0 Usage

Uses

Used in Flavor Industry:
Isopentyl hexanoate is used as a flavoring agent for its fruity, green, and pineapple-like taste with a waxy nuance. It is particularly suitable for fruit flavors such as banana and pineapple, and is commonly utilized in the production of desserts, candy, and ice cream. The taste threshold values for this compound are between 4-22 ppm.
Used in Food Industry:
Isopentyl hexanoate is also used in the food industry to enhance the flavor of various products, taking advantage of its pleasant fruity and green apple aroma. It can be found in the rind of California orange, apple, apricot, banana, grapefruit peel, grapes, pineapple, strawberry, cheeses, beer, cognac, rum, whiskies, sherry, grape wines, passion fruit, plum, brandy (plum, pear, and apple), strawberry and bilberry wine, cherimoya, and mastic gum leaf and fruit oil.
Used in Cosmetics and Fragrance Industry:
Due to its appealing fruity and green apple scent, Isopentyl hexanoate can also be used in the cosmetics and fragrance industry as a component in the formulation of perfumes, colognes, and other scented products. Its ability to provide a fresh and fruity aroma makes it a valuable addition to the fragrance profiles of various products.
Used in Storage:
Isopentyl hexanoate should be stored in appropriate containers to maintain its stability and quality. It is recommended to store this compound in glass, tin, or resin-lined containers to prevent any potential degradation or contamination.

Preparation

By esterification of caproic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.

Check Digit Verification of cas no

The CAS Registry Mumber 2198-61-0 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 2,1,9 and 8 respectively; the second part has 2 digits, 6 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 2198-61:
(6*2)+(5*1)+(4*9)+(3*8)+(2*6)+(1*1)=90
90 % 10 = 0
So 2198-61-0 is a valid CAS Registry Number.
InChI:InChI=1/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

2198-61-0SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-methylbutyl hexanoate

1.2 Other means of identification

Product number -
Other names ISOAMYL HEXANOATE

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:2198-61-0 SDS

2198-61-0Synthetic route

i-Amyl alcohol
123-51-3

i-Amyl alcohol

hexanoic acid
142-62-1

hexanoic acid

3-methylbutyl hexanoate
2198-61-0

3-methylbutyl hexanoate

Conditions
ConditionsYield
With sulfuric acid In benzene
With rapeseed lipase acetone powder In hexane at 40℃; for 48h; Enzymatic reaction;93 %Chromat.
With 2,2,4-trimethylpentane; Candida rugosa lipase (Type VII); water at 39.84℃; for 4h; Enzymatic reaction;

2198-61-0Downstream Products

2198-61-0Relevant articles and documents

Lipase-catalyzed synthesis of ethyl hexanoate in microemulsion system

Tan, Zhongqin,Han, Xiaoxiang,Hu, Xiaoli,Du, Huan,Bao, Xiuxiu

, p. 9675 - 9678 (2014/01/06)

This paper studied lipase-catalyzed synthesis of ethyl hexanoate in dodecylbenzenesulfonic acid/isooctane/water microemulsion system. The effect of several parameters, such as w0 ([H2O]/[surfactant]) value, reaction time, reaction temperature, oil phase solvent, buffer solution pH value of microemulsion system on the esterification have been investigated. The results showed that the best experimental conditions for catalytic synthesis ethyl hexanoate were as follows: w0 = 4, reaction time 4 h, reaction temperature 40 °C, buffer solution pH 7. Under these conditions, the conversion of ethyl hexanoate can reach 98.5 %. Lipase-catalyzed synthesis of ethyl hexanoate in dodecylbenzenesulfonic acid inverse microemulsion system has triple mechanism, namely acid catalyzes, microemulsion catalyzes and enzyme catalyzes.

Optimized synthesis of (Z)-3-hexen-1-yl caproate using germinated rapeseed lipase in organic solvent

Liaquat, Muhammad

scheme or table, p. 59 - 65 (2011/07/31)

(Z)-3-hexen-1-yl esters are important green top-note components of food flavors and fragrances. Effects of various process conditions on (Z)-3-hexen-1-yl caproate synthesis employing germinated rapeseed lipase acetone powder in organic solvent were investigated. Rapeseed lipase catalyzed ester formation more efficiently with non-polar compared to polar solvents despite high enzyme stability in both types of solvents. Maximum ester yield (90%) was obtained when 0.125 M (Z)-3-hexen-1-ol and caproic acid were reacted at 25 °C for 48 h in the presence of 50 g/L enzyme in heptane. Enzyme showed little sensitivity towards aw with optimum yield at 0.45, while added water did not affect ester yield. Esterification reduced by increasing molecular sieves (>0.0125%, w/v). The highest yields of caproic acid were obtained with isoamyl alcohol (93%) followed by butanol and (Z)-3-hexen-1-o1 (88%) respectively reflecting the enzyme specificity for straight and branched chain alcohols. Secondary alcohols showed low reactivity, while tertiary alcohol had either very low reactivity or not esterified at all. A good relationship has been found between ester synthesis and the solvent polarity (log P value); while no correlation for the effect of solvents on residual enzyme activity was observed. It may be concluded that germinated rapeseed lipase is a promising biocatalyst for the synthesis of valuable green flavor note compound. The enzyme also showed a wide range of temperature stability (5-50 °C).

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