| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 617-50-5 |
| ECHA EC Number: | 210-517-5 |
| FDA UNII: | IB2671N3UT |
| CoE Number: | 290 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | isopropyl isobutyrate |
| InChI : | InChI=1/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3 |
| Std.InChI: | InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3 |
| InChIKey : | WVRPFQGZHKZCEB-UHFFFAOYAZ |
| Std.InChIKey: | WVRPFQGZHKZCEB-UHFFFAOYSA-N |
| SMILES : | CC(C)C(=O)OC(C)C |
| MDL: | MFCD00059365 |
| Molar Refractivity : | 36.17 ± 0.3 cm3 (est) |
| Parachor : | 330.1 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.402 ± 0.02 (est) |
| Surface Tension : | 24.5 ± 3.0 dyne/cm (est) |
| Density : | 0.877 ± 0.06 g/cm3 (est) |
| Polarizability : | 14.33 ± 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: | 309 isopropyl isobutyrate |
| DG SANTE Food Flavourings: | 09.415 isopropyl isobutyrate |
| FEMA Number: | 2937 isopropyl isobutyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 617-50-5 ; ISOPROPYL 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: | 99.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.84800 to 0.85100 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 7.064 to 7.089 |
| Refractive Index: | 1.38700 to 1.38900 @ 20.00 °C. |
| Boiling Point: | 120.00 to 121.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 47.00 to 48.00 °C. @ 50.00 mm Hg |
| Vapor Pressure: | 13.966000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 62.00 °F. TCC ( 16.67 °C. ) |
| logP (o/w): | 2.002 (est) |
| Soluble in: | |
| alcohol | |
| water, 1236 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| Ernesto Ventós |
| IsoPROPYL ISOBUTYRATE Odor: INTENSE, FRUITY, ETHER-LIKE |
| Grau Aromatics |
| iso-PROPYL-iso-BUTYRATE NI, Kosher |
| Inoue Perfumery |
| isoPROPYL ISOBUTYRATE |
| Penta International |
| ISOPROPYL ISOBUTYRATE |
| SRS Aromatics |
| ISO PROPYL ISO BUTYRATE |
| Synerzine |
| isoPropyl Isobutyrate |
| TCI AMERICA |
| For experimental / research use only. |
| isoPropyl Isobutyrate >98.0%(GC) |
| 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 | |
| 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 ppm | average maximum ppm | ||
| baked goods: | 60.00000 | 100.00000 | |
| beverages(nonalcoholic): | 12.00000 | 25.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 18.00000 | 25.00000 | |
| fruit ices: | 18.00000 | 25.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 58.00000 | 100.00000 | |
| 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): |
| 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 |
| propan-2-yl 2-methylpropanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 617-50-5 |
| Pubchem (cid): | 12044 |
| Pubchem (sid): | 134978071 |
| (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 |
| 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 |
| None found yet. Try the PubMed Search. |
