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Isoamyl butyrate structure
Isoamyl butyrate structure

Isoamyl butyrate

Iupac Name:3-methylbutyl butanoate
CAS No.: 106-27-4
Molecular Weight:158.241
Modify Date.: 2022-11-29 10:31
Introduction: Isoamyl Butyrate is a chemical ester of butyrate. It is a kind of flavoring agent that widely used in the preparation of a variety of fruit juice flavor, such as apricots, bananas, pears, apples and other flavor. It is high-demand flavor and fragrance compounds widely used in the food, beverage, cosmetic, and pharmaceutical industries. It is also a kind of solvent for extracting natural spices and the solvent of acetate fiber. Its synthesis can be mediated by the lipase (from various sources) catalyzed esterfication of isoamyl alcohol and butyrate. View more+
1. Names and Identifiers
1.1 Name
Isoamyl butyrate
1.2 Synonyms

3-methyl-1-butylbutanoate 3-methylbutyl 3-methylbutyl butanoate 3-Methylbutyl butyrate 3-Methylbutylbutanoat Butanoic acid, 3-methylbutyl ester Butanoicacid,3-methylbutylester butanoicacid3-methylbutylester Butyric Acid Isoamyl Ester dinsuanyiwuzhi EINECS 203-380-8 Isoamyl Butyrate Iso Isoamyl N-butyrate isopentyl butyrate Isopentylbutyate MFCD00044888 Natural Isoamyl Butyrate

1.3 CAS No.
106-27-4
1.4 CID
7795
1.5 EINECS(EC#)
203-380-8
1.6 Molecular Formula
C9H18O2 (isomer)
1.7 Inchi
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
1.8 InChkey
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCC(=O)OCCC(C)C
1.10 Isomers Smiles
CCCC(=O)OCCC(C)C
2. Properties
3.1 Density
0.86
3.1 Melting point
-73℃
3.1 Boiling point
179℃
3.1 Refractive index
1.4092-1.4112
3.1 Flash Point
57℃
3.2 Precise Quality
158.13100
3.2 PSA
26.30000
3.2 logP
2.37580
3.2 Solubility
0.5g/l
3.3 VaporDensity
5.45 (vs air)
3.4 Appearance
Liquid
3.5 Storage
Ambient temperatures.
3.6 Chemical Properties
Isoamyl butyrate has a fruity, apricot, pineapple, banana, strong, characteristic odor and a sweet, corresponding taste
3.7 Physical
Liquid
3.8 Water Solubility
0.5g/l
3.9 Stability
Stable under normal temperatures and pressures.
3.10 StorageTemp
Store below +30°C.
3. Use and Manufacturing
4.1 Definition
ChEBI: The butanoate ester of isoamylol.
4.2 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 1093 companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H226 (97.99%): Flammable liquid and vapor [Warning Flammable liquids]
H412 (97.44%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501
4.3 Methods of Manufacturing
Heteropolytungstic acid catalytic method: Add 0.121mol isoamyl alcohol and 0.1lmol butyric acid, 0.15g heteropolytungstic acid, 5mL benzene and zeolite to a 100mL flask, and reflux at 122~132°C for 1.5h to obtain the finished product, ester The conversion rate can reach 97.8%.?In the sulfuric acid catalytic method, isoamyl alcohol, butyric acid and sulfuric acid are successively added to the reaction kettle, and heated to reflux for several hours.?After cooling, it is neutralized with 10% NaOH solution, then washed with water to neutrality, and finally dried with anhydrous calcium chloride and then distilled under reduced pressure to obtain the product.?C3H7COOH+(CH3)2CHCH2CH2OH[H2SO4]→C3H7COOCH2CH2CH(CH3)2+H2O
4.4 Usage
manufacture of artficial rum and fruit essences.
4. Safety and Handling
5.1 Symbol
GHS02, GHS07
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S24/25
5.1 Packing Group
III
5.1 Hazard Class
3
5.1 Hazard Declaration
H226-H315-H319-H335
5.1 RIDADR
UN 3272 3/PG 3
5.1 Caution Statement
P261-P305 + P351 + P338
5.1 WGK Germany
1
5.1 RTECS
ET5034000
5.1 Report

Reported in EPA TSCA Inventory.

5.2 Safety

A skin irritant. Flammable liquid when exposed to heat, sparks, or flame. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes of Isoamyl butyrate (CAS NO.106-27-4):?IrritantXi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39-24/25?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S24/25: Avoid contact with skin and eyes.
RIDADR: UN 3272 3/PG 3
WGK Germany: 1
RTECS: ET5034000
HazardClass: 3
PackingGroup: III
HS Code: 29156019
?

5.3 Specification

Stability and Reactivity of?Isoamyl butyrate (CAS NO.106-27-4).
Chemical Stability: Not available?
Conditions to Avoid: Not available?
Incompatibilities with Other Materials Colorless.?
Hazardous Decomposition Products Carbon monoxide, carbon dioxide.?
First Aid Measures.
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.?
Ingestion: Get medical aid. Wash mouth out with water.?
Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.?
Handling and Storage.
Handling: Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.?
Storage: Store in a cool, dry place. Store in a tightly closed container.?

5.4 Toxicity
Reference value Abdominal cavity-Rat 2300 mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Precursor and Product
8. Other Information
8.0 Merck
14,5115
8.1 Description
Isoamyl Butyrate is a chemical ester of butyrate. It is a kind of flavoring agent that widely used in the preparation of a variety of fruit juice flavor, such as apricots, bananas, pears, apples and other flavor. It is high-demand flavor and fragrance compounds widely used in the food, beverage, cosmetic, and pharmaceutical industries. It is also a kind of solvent for extracting natural spices and the solvent of acetate fiber. Its synthesis can be mediated by the lipase (from various sources) catalyzed esterfication of isoamyl alcohol and butyrate.
8.2 References
Macedo, G. A., G. M. Pastore, and M. I. Rodrigues. "Optimising the synthesis of isoamyl butyrate using Rhizopus sp. lipase with a central composite rotatable design." Process Biochemistry 39.6 (2004): 687-693.
Krishna, S. Hari, et al. "Lipase-catalyzed synthesis of isoamyl butyrate: optimization by response surface methodology." Journal of the American Oil Chemists' Society 76.12 (1999): 1483- 1488.
Langrand, G., C. Triantaphylides, and J. Baratti. "Lipase catalyzed formation of flavour esters." Biotechnology Letters 10.8 (1988): 549-554.
8.3 Description
Isoamyl butyrate has a strong, characteristic, fruity (pear-like) odor and a sweet, corresponding taste. Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of TwitchelFs reagent; or by fermentation from butyric acid and isoamyl alcohol.
8.4 Chemical Properties
Isoamyl butyrate has a fruity, apricot, pineapple, banana, strong, characteristic odor and a sweet, corresponding taste
8.5 Chemical Properties
Isoamyl Butyrate is a liquid with strongly fruity odor that occurs, for example, in banana. It is used mainly in fruit flavors.
8.6 Chemical Properties
CLEAR COLOURLESS LIQUID
8.7 Occurrence
Reported found in the oil of Eucalyptus macarthuri and in coconut oil. Also reported found in apple, apricot, banana, kumquat peel oil, guava, grapes, melon, strawberry, tomato, cheeses, beer, cognac, rum, Scotch whiskey, cider, grape wines, port, honey, yellow passion fruit, plum, mango, plum wine, cashew apple, cherimoya, bilberry wine, mountain papaya, Roman chamomile, mastic gum leaf and fruit oil.
8.8 Uses
manufacture of artficial rum and fruit essences.
8.9 Uses
Isoamyl Butyrate is a synthetic flavoring agent that is a stable, col- orless liquid of strong fruity odor. it is usually prepared by esterifica- tion of isoamyl alcohols with butyric acid. it is soluble in most fixed oils and mineral oil and is insoluble in glycerin and propylene gly- col. storage should be in glass, tin, or resin-lined containers. it is used in fruit flavors such as pineapple, raspberry, and strawberry and has application in dessert gels, puddings, and baked goods at 50–60 ppm.
8.10 Definition
ChEBI: The butanoate ester of isoamylol.
8.11 Preparation
Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of Twitchell’s reagent; or by fermentation from butyric acid and isoamyl alcohol
8.12 Taste threshold values
Taste characteristics at 10 ppm: ripe fruity, fatty, banana, apple, melon and fermented whiskey
8.13 General Description
Natural occurrence: Melon, papaya, hop oil, grape brandy, bourbon whiskey, honey, jack fruit.
8.14 Storage Conditions
Heteropolytungstic acid catalytic method: Add 0.121mol isoamyl alcohol and 0.1lmol butyric acid, 0.15g heteropolytungstic acid, 5mL benzene and zeolite to a 100mL flask, and reflux at 122~132°C for 1.5h to obtain the finished product, ester The conversion rate can reach 97.8%.?In the sulfuric acid catalytic method, isoamyl alcohol, butyric acid and sulfuric acid are successively added to the reaction kettle, and heated to reflux for several hours.?After cooling, it is neutralized with 10% NaOH solution, then washed with water to neutrality, and finally dried with anhydrous calcium chloride and then distilled under reduced pressure to obtain the product.?C3H7COOH+(CH3)2CHCH2CH2OH[H2SO4]→C3H7COOCH2CH2CH(CH3)2+H2O
8.15 Storage features
Complete packaging, light loading and unloading; warehouse ventilated, away from open flame, high temperature, and stored separately from oxidant
8.16 Mesh Entry Terms
isopentyl butanoate
8.17 Production
< 25,000 lb
8.18 Manufacturing Info
Butanoic acid, 3-methylbutyl ester: ACTIVE
8.19 Use Classification
EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues|Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
9. Computational chemical data
  • Molecular Weight: 158.241g/mol
  • Molecular Formula: C9H18O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.6
  • Exact Mass: 158.130679813
  • Monoisotopic Mass: 158.130679813
  • Complexity: 108
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAACAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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