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isoamyl isobutyrate

Chemical Structure

General Material Information

Preferred name isoamyl isobutyrate
Trivial Name Isoamyl isobutyrate
Short Description isopentyl isobutyrate
Formula C9 H18 O2
CAS Number 2050-01-3
FEMA Number 3507
Flavis Number 9.419
ECHA Number 218-078-1
FDA UNII RF0ZT103EG
Nikkaji Number J1.793K
MDL MFCD00053719
COE Number 294
xLogP3-AA 2.80 (est)
NMR Predictor External link
JECFA Food Flavoring 49 isoamyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2050-01-3 ; ISOAMYL ISOBUTYRATE
Synonyms
  • iso amyl 2-methyl propanoate
  • iso amyl 2-methylpropanoate
  • iso amyl iso butyrate
  • iso- amyl iso-butyrate
  • nat.iso amyl isobutyrate
  • iso amyl isobutyrate (3-methylbutyl 2-methylpropanoate)
  • iso amyl isobutyrate (natural)
  • iso amyl isobutyrate natural
  • iso- amyl-iso-butyrate
  • iso butyric acid isoamyl ester
  • iso butyric acid isopentyl ester
  • iso butyric acid, isopentyl ester
  • 3-methyl butyl 2-methyl propanoate
  • 3-methyl butyl isobutyrate
  • 2-methyl propanoic acid 3-methyl butyl ester
  • methyl propanoic acid 3-methylbutyl ester
  • 3-methyl-1-butyl isobutyrate
  • 3-methylbutyl 2-methylpropanoate
  • 3-methylbutyl isobutyrate
  • 2-methylpropanoic acid 3-methylbutyl ester
  • iso pentyl 2-methyl propanoate
  • iso pentyl 2-methylpropanoate
  • iso pentyl alcohol isobutyrate
  • iso pentyl alcohol, isobutyrate
  • iso pentyl isobutyrate
  • iso pentylisobutyrate
  • propanoic acid, 2-methyl-, 3-methylbutyl ester
  • 3-methylbutyl 2-methylpropanoate
  • Isobutyric acid, isopentyl ester
  • Isopentyl alcohol, isobutyrate
  • 3-Methylbutyl isobutyrate
  • Isopentyl isobutyrate
  • 3-Methyl-1-butyl isobutyrate
  • Isoamyl 2-methylpropanoate
  • Isoamyl isobutanoate

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
HMDB (The Human Metabolome Database):HMDB36234
FooDB:FDB015092
Export Tariff Code:2915.90.5050
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 158.24085998535
Specific gravity @ 25 °C
Pounds per Gallon 7.098 to 7.156
Refractive Index 1.404 to 1.409 @ 20 °C
Boiling Point 168 to 171°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 1.895 mmHg @ 25 °C
Vapor Density 5.4
Flash Point TCC Value 53.89 °C TCC
logP (o/w) 3.021 est
Solubility
alcohol Yes
water, 136.1 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, ethereal, tropical, green, grape, cherry, banana unripe banana, apple, cocoa, sweet, estery, waxy
Odor strength medium
Substantivity < 1 hour(s) at 100.00 %
Luebke, William tgsc, (2021) At 100.00 %. fruity ethereal tropical green grape cherry unripe banana apple cocoa
Mosciano, Gerard P&F 19, No. 6, 53, (1994) Sweet, fruity, estry and green with a waxy nuance
Flavor Type: Fruity
fruity, green, rummy, oily, fatty, berry, cocoa, sweet
Luebke, William tgsc, (2021) Fruity green rummy oily fatty berry cocoa
Mosciano, Gerard P&F 19, No. 6, 53, (1994) At 40.00 ppm. Sweet, fruity, green and fatty with a berry nuance
General comment Fruity, slightly cocoa

Occurrences

Potential Uses

Applications
Odor purposes Apricot, Banana, Blackberry, Cherry, Currant, Date, Grape, Hop, Mango, Melon, Orange, Peach, Pineapple, Plum, Strawberry, Tangerine, Woodruff
Flavoring purposes Chocolate cocoa
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for isoamyl isobutyrate usage levels up to:
8.0000 % in the fragrance concentrate.
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -128.70000
beverages(nonalcoholic): -48.10000
beverages(alcoholic): -21.10000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: -114.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -74.00000
fruit ices: -74.00000
gelatins / puddings: -103.00000
granulated sugar: --
gravies: --
hard candy: -0.09000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):2050-01-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :519786
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2620
WGK Germany:3
3-methylbutyl 2-methylpropanoate
Chemidplus:0002050013