| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 97-85-8 |
| ECHA EC Number: | 202-612-5 |
| FDA UNII: | Y495J99R5D |
| CoE Number: | 292 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | isobutyl isobutyrate |
| InChI : | InChI=1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 |
| Std.InChI: | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 |
| InChIKey : | RXGUIWHIADMCFC-UHFFFAOYAE |
| Std.InChIKey: | RXGUIWHIADMCFC-UHFFFAOYSA-N |
| SMILES : | CC(C)COC(=O)C(C)C |
| MDL: | MFCD00008916 |
| Molar Refractivity : | 40.80 ± 0.3 cm3 (est) |
| Parachor : | 369.9 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.409 ± 0.02 (est) |
| Surface Tension : | 25.3 ± 3.0 dyne/cm (est) |
| Density : | 0.874 ± 0.06 g/cm3 (est) |
| Polarizability : | 16.17 ± 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: | 194 isobutyl isobutyrate |
| DG SANTE Food Flavourings: | 09.417 isobutyl isobutyrate |
| FEMA Number: | 2189 isobutyl isobutyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 97-85-8 ; ISOBUTYL ISOBUTYRATE |
| 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: | 97.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.84500 to 0.86500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.031 to 7.198 |
| Refractive Index: | 1.37200 to 1.41700 @ 20.00 °C. |
| Melting Point: | -81.00 to -80.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 148.60 °C. @ 760.00 mm Hg |
| Boiling Point: | 68.00 to 69.00 °C. @ 50.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 4.330000 mmHg @ 25.00 °C. |
| Vapor Density: | 4.9 ( Air = 1 ) |
| Flash Point: | 99.00 °F. TCC ( 37.22 °C. ) |
| logP (o/w): | 2.511 (est) |
| Soluble in: | |
| alcohol | |
| water, 1000 mg/L @ 25 °C (exp) | |
| Insoluble in: | |
| water | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| 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 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: | |
| oral-rat LD50 12800 mg/kg (Patty, 1982) oral-mouse LDLo 12800 mg/kg Food and Cosmetics Toxicology. Vol. 16, Pg. 337, 1978. oral-rat LD50 12800 mg/kg Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 13, 1974. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 8600 mg/kg Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 13, 1974. | |
| Inhalation Toxicity: | |
| inhalation-rat LC50 5000 ppm/6H Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 13, 1974. | |
| 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 isobutyrate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 56.00 (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: | - | 17.00000 | |
| beverages(nonalcoholic): | - | 7.50000 | |
| beverages(alcoholic): | - | 2.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 7.40000 | |
| fruit ices: | - | 7.40000 | |
| gelatins / puddings: | 3.30000 | 10.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 16.00000 | |
| 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 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 Substance Registry Services (TSCA):97-85-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7351 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2528 |
| WGK Germany:2 |
| 2-methylpropyl 2-methylpropanoate |
| Chemidplus:0000097858 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:NQ5250000 for cas# 97-85-8 |
| 2-methylpropyl 2-methylpropanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 97-85-8 |
| Pubchem (cid): | 7351 |
| Pubchem (sid): | 134970808 |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB40252 |
| FooDB: | FDB019969 |
| Export Tariff Code: | 2915.60.5000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
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| iso | butyl 2-methyl propanoate |
| iso | butyl 2-methylpropanoate |
| iso | butyl iso butyrate |
| iso | butyl isobutanoate |
| nat.iso | butyl isobutyrate |
| iso | butyl isobutyrate 99%, (naturals) |
| iso | butyl isobutyrate natural |
| iso | butyl isobutyrate, natural |
| iso- | butyl-iso-butyrate |
| iso | butylisobutyrate |
| iso | butyric acid isobutyl ester |
| iso | butyric acid, isobutyl ester |
| IBIB | |
| 2- | methyl 2-methyl propanoate |
| 2- | methyl propanoic acid 2-methyl propyl ester |
| 2- | methyl propyl 2-methyl propanoate |
| 2- | methyl propyl 2-methyl propionate |
| 2- | methyl propyl isobutyrate |
| 2- | methyl-1-propyl 2-methyl propanoate |
| 2- | methyl-1-propyl 2-methylpropanoate |
| 2- | methyl-propyl 2-methyl-propanoate |
| 2- | methylpropanoic acid 2-methylpropyl ester |
| 2- | methylpropyl 2-methylpropanoate |
| 2- | methylpropyl 2-methylpropionate |
| 2- | methylpropyl isobutyrate |
| propanoic acid, 2-methyl-, 2-methylpropyl ester |
