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isobutyric acid
General Material Information
| Preferred name | isobutyric acid |
| Trivial Name | Isobutyric acid |
| Short Description | 2-methylpropionic acid |
| Formula | C4 H8 O2 |
| CAS Number | 79-31-2 |
| FEMA Number | 2222 |
| Flavis Number | 8.006 |
| ECHA Number | 201-195-7 |
| FDA UNII | 8LL210O1U0 |
| Nikkaji Number | J3.840G |
| Beilstein Number | 0635770 |
| MDL | MFCD00002658 |
| COE Number | 6 |
| xLogP3-AA | 0.80 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 253 isobutyric acid |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 79-31-2 ; ISOBUTYRIC ACID |
| 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 |
Literature & References
| 2-methylpropanoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 79-31-2 |
| Pubchem (cid): | 6590 |
| Pubchem (sid): | 134971401 |
| Flavornet: | 79-31-2 |
| Pherobase: | View |
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 |
| CHEMBL: | View |
| Metabolomics Database: | Search |
| UM BBD: | Search |
| KEGG (GenomeNet): | C02632 |
| HMDB (The Human Metabolome Database): | HMDB01873 |
| FooDB: | FDB003277 |
| YMDB (Yeast Metabolome Database): | YMDB01320 |
| Export Tariff Code: | 2915.90.1800 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: grade: technical | |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 88.106163024902 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.855 to 7.888 |
| Refractive Index | 1.392 to 1.395 @ 20 °C |
| Melting Point | -47 to -46°C @ 760 mm Hg |
| Boiling Point | 153 to 154°C @ 760 mm Hg |
| Boiling Point | 85 to 86°C @ 50 mm Hg |
| Vapor Pressure | 1.81 mmHg @ 25 °C |
| Vapor Density | 3 |
| Flash Point TCC Value | 55.56 °C TCC |
| logP (o/w) | 0.94 |
| Solubility | |
| alcohol | Yes |
| fixed oils | Yes |
| glycerin | Yes |
| propylene glycol | Yes |
| water, 1 part to 5 parts water | Yes |
| water, 167000 mg/L @ 20 °C (exp) | Yes |
Organoleptic Properties
| Odor Type: Acidic | |
| acidic, sour, cheesy, dairy, buttery, rancid | |
| Odor strength | medium , recommend smelling in a 1.00 % solution or less |
| Substantivity | 8 hour(s) at 100.00 % |
| Luebke, William tgsc, (2017) | At 1.00 % in propylene glycol. acidic sour cheese dairy buttery rancid |
| Flavor Type: Acidic | |
| acidic, sour, cheesy, cheesy limburger cheese, dairy, creamy | |
| Luebke, William tgsc, (2017) | Acidic sour cheesy limburger cheese dairy creamy |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Chamomile , Fruit , Valerian |
| Flavoring purposes | Apple , Beer , Bread , Butter , Butterscotch , Caramel , Cheese , Cream , Dairy , Valerian , Vanilla , Vegetable , Yeast |
| Cosmetic purposes | Buffering agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 21/22 - Harmful in contact with skin and if swallowed. 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 - Wear suitable protective clothing. | |
| 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 280 ul/kg American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 500 ul/kg American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. | |
| 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 isobutyric acid usage levels up to: | |||
| 0.0500 % in the fragrance concentrate. | |||
| Structure Class: | I | ||
| 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. Update in publication number(s): 29 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 20.00000 | 41.00000 | |
| beverages(nonalcoholic): | 2.00000 | 4.00000 | |
| beverages(alcoholic): | 2.00000 | 10.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 25.00000 | 110.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | 2.00000 | 30.00000 | |
| fish products: | - | - | |
| frozen dairy: | 6.00000 | 12.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 11.00000 | 20.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 8.00000 | 41.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 100.00000 | 200.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 21.00000 | 47.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | 62.00000 | 124.00000 | |
Safety references
| 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 47, (FGE.47)[1] - Bicyclic secondary alcohols, ketones and related esters from chemical group 8 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) View page or View pdf |
| Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23 View page or View pdf |
| Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 13Rev1: Furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 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 |
| Scientific Opinion on Flavouring Group Evaluation 22, Revision 1 (FGE.22Rev1): Ring-substituted phenolic substances from chemical groups 21 and 25 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 View page or View pdf |
| Safety of 31 flavouring compounds belonging to different chemical groups when used as feed additives for all animal species View page or View pdf |
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):79-31-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :6590 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2529 |
| WGK Germany:1 |
| 2-methylpropanoic acid |
| Chemidplus:0000079312 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:79-31-2 |