| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 539-90-2 |
| ECHA EC Number: | 208-729-8 |
| FDA UNII: | 827NDQ0P0W |
| CoE Number: | 269 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | isobutyl butyrate |
| InChI : | InChI=1/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3 |
| Std.InChI: | InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3 |
| InChIKey : | RGFNRWTWDWVHDD-UHFFFAOYAR |
| Std.InChIKey: | RGFNRWTWDWVHDD-UHFFFAOYSA-N |
| SMILES : | CCCC(=O)OCC(C)C |
| MDL: | MFCD00027134 |
| Molar Refractivity : | 40.84 ± 0.3 cm3 (est) |
| Parachor : | 372.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.411 ± 0.02 (est) |
| Surface Tension : | 26.3 ± 3.0 dyne/cm (est) |
| Density : | 0.876 ± 0.06 g/cm3 (est) |
| Polarizability : | 16.19 ± 0.5 10-24cm3 (est) |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 158 isobutyl butyrate |
| DG SANTE Food Flavourings: | 09.043 isobutyl butyrate |
| FEMA Number: | 2187 isobutyl butyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 539-90-2 ; ISOBUTYL BUTYRATE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
| Appearance: | colorless clear liquid (est) |
| Assay: | 98.00 to 100.00 |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 0.85800 to 0.86300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.139 to 7.181 |
| Refractive Index: | 1.40200 to 1.40500 @ 20.00 °C. |
| Boiling Point: | 156.90 °C. @ 760.00 mm Hg |
| Boiling Point: | 79.00 to 80.00 °C. @ 50.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 2.906000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | 4.9 ( Air = 1 ) |
| Flash Point: | 114.00 °F. TCC ( 45.56 °C. ) |
| logP (o/w): | 2.760 |
| Soluble in: | |
| alcohol | |
| fixed oils | |
| water, 356.7 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| glycerin | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| 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 | |
| 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: | - | - | |
| 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 |
| 2-methylpropyl butanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 539-90-2 |
| Pubchem (cid): | 10885 |
| Pubchem (sid): | 134978803 |
| Pherobase: | View |
| (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 |
| apple fruit Search Trop Picture | |
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| chamomile garden chamomile plant Search Trop Picture | |
| chamomile oil @ 0.04% Data GC Search PMC Picture | |
| currant fruit Search PMC Picture | |
| heracleum paphlagonicum czeczott fruit oil turkey @ 0.20% Data GC Search Trop Picture | |
| honey Search PMC Picture | |
| plum fruit Search Trop Picture | |
| rum Search PMC Picture | |
| strawberry wild strawberry fruit Search Trop Picture |
| butanoic acid 2-methyl propyl ester | |
| butanoic acid 2-methylpropyl ester | |
| butanoic acid isobutyl ester | |
| butanoic acid, 2-methylpropyl ester | |
| butanoic acid, isobutyl ester | |
| iso | butyl butanoate |
| nat.iso | butyl butyrate |
| iso | butyl butyrate (natural) |
| iso | butyl butyrate FCC |
| iso | butyl butyrate FCC natural |
| iso | butyl butyrate natural |
| iso | butyl butyrate naturel |
| iso | butyl N-butyrate |
| iso- | butyl-butyrate FCC |
| butyric acid isobutyl ester | |
| butyric acid, isobutyl ester | |
| 2- | methyl propyl butanoate |
| 2- | methyl propyl butyrate |
| 2- | methyl-1-propyl butyrate |
| 2- | methylpropyl butanoate |
| 2- | methylpropyl butyrate |
| None found yet. Try the PubMed Search. |
