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3-Methylbutyl 3-methylbutanoate

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3-Methylbutyl 3-methylbutanoate Basic information

Product Name:
3-Methylbutyl 3-methylbutanoate
Synonyms:
  • (3-methyl-1-butyl)3-methylbutanoate
  • 3-methyl-butanoicaci3-methylbutylester
  • 3-methyl-butanoicacid3-methyl-butylester
  • 3-methylbutanoicacid3-methylbutylester
  • Apple oil
  • Appleoil
  • Butanoicacid,3-methyl-,3-methylbutylester
  • Isoamyl valerianate
CAS:
659-70-1
MF:
C10H20O2
MW:
172.26
EINECS:
211-536-1
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Mol File:
659-70-1.mol
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3-Methylbutyl 3-methylbutanoate Chemical Properties

Melting point:
-58.15°C
Boiling point:
192-193 °C (lit.)
Density 
0.854 g/mL at 25 °C (lit.)
vapor pressure 
0.8 hPa (20 °C)
FEMA 
2085 | ISOAMYL ISOVALERATE
refractive index 
n20/D 1.412(lit.)
Flash point:
152 °F
storage temp. 
Sealed in dry,Room Temperature
solubility 
0.016g/l
form 
clear liquid
color 
Colorless to Almost colorless
Odor
at 100.00 %. sweet fruity green ripe apple jammy tropical
Odor Type
fruity
Water Solubility 
48.1mg/L at 20℃
JECFA Number
50
Merck 
14,5121
LogP
3.8 at 35℃
CAS DataBase Reference
659-70-1(CAS DataBase Reference)
NIST Chemistry Reference
Butanoic acid, 3-methyl-, 3-methylbutyl ester(659-70-1)
EPA Substance Registry System
3-Methylbutyl isovalerate (659-70-1)
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Safety Information

Hazard Codes 
Xi
Risk Statements 
36/37/38
Safety Statements 
26-36/37/39
WGK Germany 
2
RTECS 
NY1508000
HS Code 
2915 60 90
Toxicity
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg

MSDS

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3-Methylbutyl 3-methylbutanoate Usage And Synthesis

Aroma

Peculiar fruity odor reminiscent of ripe apples, or more like the overwhelmingly choking odor of apples stored in a warehouse, almost a "fermented" apple odor. Fresh-fruity taste, reminiscent of apple rind. Also of raspberry.
Finds extensive use of 3-Methylbutyl 3-methylbutanoate in flavor compositions, primarily in imitation Apple, and in the related "wine" or "Champagne" type imitation flavors for soft candy, beverages, etc. Further as a modifier in imitation Apricot, Banana, Cherry, Honey, Peach, Pineapple, Mango, Raspberry, Strawberry, Walnut - and in combination flavors such as Cream Soda, Tutti. frutti, Rum and in Vanilla. A specific use is the application in imitation Gooseberry flavor. Concentrations are usually around 50-60 ppm, except in chewing gum, where it may be as high as 400 ppm. (Calculated on functional consumer product).

Description

Isoamyl isovalerate has a characteristic fruity odor and a sweet apple-like flavor. May be prepared by passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper uranium based catalyst at 240 - 280°C in the presence of hydrogen.

Chemical Properties

Isoamyl isovalerate has a fruity, sweet, apple, apricot, mango-characteristic fruity odor and sweet-apple-like flavor.

Occurrence

Reported found in the ether oil from leaves of Eucalyptus microcorys, angelica root oil and mastic gum leaf and fruit oils. Also reported in wine, oil of hop, olive oil, banana, tomato, peppermint and spearmint oil, beer, rum, whiskies, cider, sherry, plum, quince, cherimoya and lamb’s lettuce.

Uses

Isopentyl 3-Methylbutanoate is used in method for preparing essence compound of olfactory recognition book suitable for olfactory sense of Chines.

Uses

As apple essence for flavoring liqueurs and candy.

Production Methods

3-Methylbutyl 3-methylbutanoate can be produced by:
1) direct esterification of iso-Amyl alcohol with iso-Valerie acid under azeotropic conditions. 2) controlled oxidation of iso-Amyl alcohol with Potassium bichromate-Sulfuric acid mixture.

Preparation

By passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper–uranium-based catalyst at 240 to 280°C in the presence of hydrogen

Definition

ChEBI: Isoamyl isovalerate is a fatty acid ester.

Aroma threshold values

Detection: 20 ppb; aroma characteristics at 1.0% in ethanol: sweet, fruity, green apple and estry.

Taste threshold values

Taste characteristics at 15 ppm: green, fruity, estry, apple, pineapple and tutti-frutti

Synthesis Reference(s)

The Journal of Organic Chemistry, 52, p. 4319, 1987 DOI: 10.1021/jo00228a032

General Description

Isoamyl isovalerate is an apple flavor volatile compound mainly found in apple and banana. It is used as a flavoring agent in chewing gums, candies and baked goods.

Biochem/physiol Actions

Taste at 1.0 ppm

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