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isopropyl isobutyrate

Chemical Structure

General Material Information

Preferred name isopropyl isobutyrate
Trivial Name Isopropyl isobutyrate
Short Description isobutyric acid, isopropyl ester
Formula C7 H14 O2
CAS Number 617-50-5
FEMA Number 2937
Flavis Number 9.415
ECHA Number 210-517-5
FDA UNII IB2671N3UT
Nikkaji Number J45.635G
MDL MFCD00059365
COE Number 290
xLogP3-AA 2.00 (est)
NMR Predictor External link
JECFA Food Flavoring 309 isopropyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 617-50-5 ; ISOPROPYL ISOBUTYRATE
Synonyms
  • iso butyric acid isopropyl ester
  • iso butyric acid, isopropyl ester
  • 1-methyl ethyl 2-methyl propanoate
  • 2-methyl propanoic acid 1-methyl ethyl ester
  • 1-methylethyl 2-methylpropanoate
  • 2-methylpropanoic acid 1-methylethyl ester
  • propan-2-yl 2-methylpropanoate
  • iso propyl 2-methyl propanoate
  • iso propyl 2-methylpropanoate
  • iso propyl iso butyrate
  • iso- propyl-iso-butyrate
  • Propanoic acid, 2-methyl-, 1-methylethyl ester
  • Isobutyric acid, isopropyl ester
  • Isopropyl 2-methylpropanoate
  • 2-Methylpropanoic acid 2-propyl ester

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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
HMDB (The Human Metabolome Database):HMDB38227
FooDB:FDB017472
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 130.18698120117
Specific gravity @ 20 °C
Pounds per Gallon 7.064 to 7.089
Refractive Index 1.387 to 1.389 @ 20 °C
Boiling Point 120 to 121°C @ 760 mm Hg
Boiling Point 47 to 48°C @ 50 mm Hg
Vapor Pressure 13.966 mmHg @ 25 °C
Flash Point TCC Value 16.67 °C TCC
logP (o/w) 2.002 est
Solubility
alcohol Yes
water, 1236 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
pineapple, sweet, fruity, citrus, pear
General comment At 100.00 %. pineapple sweet fruity citrus pear

Occurrences

Potential Uses

Applications
Odor purposes Citrus, Fruit, Pear, Pineapple

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 33 - Take precautionary measures against static discharge.
S 37/39 - Wear suitable 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 isopropyl isobutyrate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.49 (μg/capita/day)
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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: 60.00000100.00000
beverages(nonalcoholic): 12.0000025.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 18.0000025.00000
fruit ices: 18.0000025.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 58.00000100.00000
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

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12044
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2406
WGK Germany:3
propan-2-yl 2-methylpropanoate
Chemidplus:0000617505
EPA/NOAA CAMEO:hazardous materials