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propyl isobutyrate

Chemical Structure

General Material Information

Preferred name propyl isobutyrate
Trivial Name Propyl isobutyrate
Short Description isobutyric acid, propyl ester
Formula C7 H14 O2
CAS Number 644-49-5
FEMA Number 2936
Flavis Number 9.414
ECHA Number 211-417-4
FDA UNII Q0080Q3HHP
Nikkaji Number J47.189E
MDL MFCD00053781
COE Number 289
xLogP3-AA 2.10 (est)
NMR Predictor External link
JECFA Food Flavoring 187 propyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 644-49-5 ; PROPYL ISOBUTYRATE
Synonyms
  • iso butyric acid N-propyl ester
  • iso butyric acid propyl ester
  • iso butyric acid, propyl ester
  • 2-methyl propanoic acid propyl ester
  • 2-methylpropanoic acid propyl ester
  • propanoic acid, 2-methyl-, propyl ester
  • propyl 2-methyl propanoate
  • propyl 2-methylpropanoate
  • N- propyl 2-methylpropanoate
  • N- propyl isobutyrate
  • nat. propyl isobutyrate
  • propyl isobutyrate natural
  • N- propyl isobutyrate natural
  • N- propyl-2-methylpropanoate
  • propyl-iso-butyrate
  • Isobutyric acid, propyl ester
  • n-Propyl isobutyrate
  • NSC 406702

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):HMDB36209
FooDB:FDB015067
Export Tariff Code:2915.60.5000
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 7.198 to 7.214
Refractive Index 1.394 to 1.396 @ 20 °C
Boiling Point 133 to 134°C @ 760 mm Hg
Boiling Point 59 to 60°C @ 50 mm Hg
Vapor Pressure 7.853 mmHg @ 25 °C
Vapor Density 4.4
Flash Point TCC Value 26.67 °C TCC
logP (o/w) 2.158 est
Solubility
alcohol Yes
water, 1070 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, ripe, fruity, tropical, melon, berry, estery, juicy, tutti frutti
General comment At 100.00 %. sweet ripe fruity tropical melon berry
Mosciano, Gerard P&F 26, No. 2, 40, (2001) At 1.00 %. Sweet, estry, ripe fruity, with tropical and juicy notes. It has melon, berry and red fruit nuances
Flavor Type: Fruity
sweet, fruity, ripe, tropical, tutti frutti, citrus, melon
Mosciano, Gerard P&F 26, No. 2, 40, (2001) At 5.00 - 15.00 ppm. Sweet, fruity, with ripe tropical, tutti frutti and citrus melon nuances

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and 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 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:
oral-rat LD50 15000 mg/kg
(Jenner et al., 1964)

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 propyl isobutyrate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 13.00 (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: -20.00000
beverages(nonalcoholic): -6.80000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -4.80000
fruit ices: -4.80000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -24.00000
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):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (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 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
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 :12571
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
propyl 2-methylpropanoate
Chemidplus:0000644495