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HomeProduct name listIsobutyl hexanoate

Isobutyl hexanoate

Synonym(s):Isobutyl caproate

  • CAS NO.:105-79-3
  • Empirical Formula: C10H20O2
  • Molecular Weight: 172.26
  • MDL number: MFCD00048870
  • EINECS: 203-332-6
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-08-05 12:01:54
Isobutyl hexanoate Structural

What is Isobutyl hexanoate?

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

The Uses of Isobutyl hexanoate

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.

Definition

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

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.

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

Properties of Isobutyl hexanoate

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
JECFA Number 166
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 for Isobutyl hexanoate

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

Computed Descriptors for Isobutyl hexanoate

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