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isobutyl butyrate
General Material Information
| Preferred name | isobutyl butyrate |
| Trivial Name | Isobutyl butyrate |
| Short Description | butanoic acid, isobutyl ester |
| Formula | C8 H16 O2 |
| CAS Number | 539-90-2 |
| FEMA Number | 2187 |
| Flavis Number | 9.043 |
| ECHA Number | 208-729-8 |
| FDA UNII | 827NDQ0P0W |
| Nikkaji Number | J2.632H |
| Beilstein Number | 1747322 |
| MDL | MFCD00027134 |
| COE Number | 269 |
| xLogP3-AA | 2.30 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 158 isobutyl butyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 539-90-2 ; ISOBUTYL BUTYRATE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
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): | HMDB34161 |
| FooDB: | FDB012447 |
| Export Tariff Code: | 2915.60.5000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 144.21391296387 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.139 to 7.181 |
| Refractive Index | 1.402 to 1.405 @ 20 °C |
| Boiling Point | 79 to 80°C @ 50 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 2.906 mmHg @ 25 °C |
| Vapor Density | 4.9 |
| Flash Point TCC Value | 45.56 °C TCC |
| logP (o/w) | 2.76 |
| Solubility | |
| alcohol | Yes |
| fixed oils | Yes |
| water, 356.7 mg/L @ 25 °C (est) | Yes |
| glycerin | No |
Organoleptic Properties
| Odor Type: Fruity | |
| sweet, fruity, pineapple, tutti frutti, rummy, cherry, apple, fruit overripe fruit, bubble gum, candy, berry, ripe | |
| Odor strength | medium |
| Substantivity | < 4 hour(s) at 100.00 % |
| Luebke, William tgsc, (2017) | At 100.00 %. sweet fruity pineapple tutti frutti rum cherry apple overripe fruit bubble gum |
| Mosciano, Gerard P&F 19, No. 4, 45, (1994) | Sweet, fruity, candy, berry, cherry, tutti frutti, over ripe and bubble gum-like |
| Flavor Type: Fruity | |
| sweet, fruity, pineapple, apple, rummy, bubble gum, tutti frutti, fruit overripe fruit, fruit tropical fruit | |
| Luebke, William tgsc, (2017) | Sweet fruity pineapple apple rummy bubble gum tutti frutti overripe fruit tropical fruit |
| Mosciano, Gerard P&F 19, No. 4, 45, (1994) | At 20.00 ppm. Sweet, fruity, pineapple, apple, bubble gum and tutti frutti |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Apricot , Banana , Chamomile , Cherry , Currant , Floral , Honey , Peach , Pineapple , Saffron , Strawberry , Valerian |
| Flavoring purposes | Arrack , Brandy , Caramel , Fruit tropical fruit , Valerian |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi N - Irritant, Dangerous for the environment. | |
| R 10 - Flammable. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 27 - Take off immediately all contaminated clothing. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 60 - This material and its container must be disposed of as hazardous waste. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. | |
| 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. | |
| Human Experience: | |
| 12 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg (Moreno,1975b) oral-rabbit LD50 9520 mg/kg (Munch, 1972) oral-rabbit LD50 9520 mg/kg Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 833, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 833, 1979. | |
| 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 isobutyl butyrate usage levels up to: | |||
| 12.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 47.00 (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 ppm | average maximum ppm | ||
| baked goods: | - | 24.00000 | |
| beverages(nonalcoholic): | - | 8.30000 | |
| beverages(alcoholic): | - | 2.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 2000.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 16.00000 | |
| fruit ices: | - | 16.00000 | |
| gelatins / puddings: | - | 14.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 25.00000 | |
| 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 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):539-90-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :10885 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3272 |
| WGK Germany:2 |
| 2-methylpropyl butanoate |
| Chemidplus:0000539902 |
| RTECS:ET5020000 for cas# 539-90-2 |