Isobutyl hexanoate Chemical Properties

Melting point:

-64.3°C (estimate)

Boiling point:

348-350 °C (lit.)

Density 

0.856 g/mL at 25 °C (lit.)

refractive index 

n20/D 1.414(lit.)

FEMA 

2202 | ISOBUTYL HEXANOATE

Flash point:

169 °F

storage temp. 

2-8°C

form 

clear liquid

color 

Colorless to Almost colorless

Odor

at 100.00 %. fruity pineapple green apple skin green apple sour tropical peach earthy

Odor Type

fruity

JECFA Number

166

LogP

3.71

CAS DataBase Reference

105-79-3(CAS DataBase Reference)

NIST Chemistry Reference

Hexanoic acid, 2-methylpropyl ester(105-79-3)

EPA Substance Registry System

Hexanoic acid, 2-methylpropyl ester (105-79-3)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37

Safety Statements 

26

WGK Germany 

2

RTECS 

MO8389000

HS Code 

29156000

MSDS

• Language:English Provider:Isobutyl caproate
• Language:English Provider:SigmaAldrich

Isobutyl hexanoate Usage And Synthesis

Description

Isobutyl hexanoate has a fruity odor with a cocoa-like undertone. May be synthesized by direct esterifiication.

Chemical Properties

Isobutyl hexanoate is a colorless liquid. Almost insoluble in water, soluble in alcohol and oils. Sp.Gr. 0.86. Apple, fruity odor with cocoa-like underto

Occurrence

Reported found in banana, grapes, apple, apricot, beer, rum, cognac, malt whiskey, cider, sherry, grape wines, passion fruit, apple brandy, plum wine, quince, sea buckthorn (Hippophae rhamnoides L.), spineless monkey orange and Chinese quince peel

Uses

Isobutyl hexanoate is used extensively in flavor compositions, primarily in imitation Pineapple, but also in Apple, Grape and other fruity types. It is occasionally used for special effects in Oriental fragrances, mainly as a modifier in the fruity complex and topnote. The concentration of this ester in the finished consumer product will normally be about 8 ppm.

Preparation

By direct esterification of heptanoic acid with isobutyl alcohol or by treating heptanoic acid and isobutyl alcohol in the presence of defatted Chelidonium majus seeds at 20°C for 3 days.

Definition

ChEBI: A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.

Aroma threshold values

Aroma characteristics at 2.0%: sweet, estry, fruity pineapple, green apple, peach and tropica

Taste threshold values

Taste characteristics at 10 ppm: fruity, sweet, pineapple, green, tropical and estry.

General Description

A liquid. Flash point 198°F. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.

Air & Water Reactions

Insoluble in water.

Reactivity Profile

ISOBUTYL CAPROATE 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

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

Biochem/physiol Actions

Taste at 10 ppm

Isobutyl hexanoate(105-79-3)Related Product Information

• Isobutyl stearate
• Cholesteryl hexanoate
• Butyl hexanoate
• Isobutyl acetate
• Isobutyl cinnamate
• Phenylacetic acid isobutyl ester
• Isobutyl acrylate
• TITANIUM ISOBUTOXIDE
• Methyl hexanoate
• isobutyl oleate
• Hexanoic acid
• Ethyl Hexanoate
• Allyl hexanoate
• 6-Aminocaproic acid
• AZELAIC ACID DI(2-ETHYLHEXYL) ESTER
• PHORBOL 12-MYRISTATE 13-ACETATE
• Pentaerythrityl tetrastearate
• 2-ETHYLHEXANOIC ANHYDRIDE