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2-methyl butyl isovalerate
General Material Information
| Preferred name | 2-methyl butyl isovalerate |
| Trivial Name | 2-Methylbutyl isovalerate |
| Short Description | 2-methylbutyl isovalerate |
| Formula | C10 H20 O2 |
| CAS Number | 2445-77-4 |
| FEMA Number | 3506 |
| Flavis Number | 9.531 |
| ECHA Number | 219-496-7 |
| FDA UNII | 7G5TZ5034W |
| Nikkaji Number | J102.393D |
| MDL | MFCD00209537 |
| COE Number | 10772 |
| xLogP3-AA | 3.10 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 204 2-methylbutyl 3-methylbutanoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2445-77-4 ; 2-METHYLBUTYL ISOVALERATE |
| 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-methylbutyl 3-methylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 2445-77-4 |
| Pubchem (cid): | 62445 |
| Pubchem (sid): | 135019143 |
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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB38038 |
| FooDB: | FDB017248 |
| Export Tariff Code: | 2915.60.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 172.26780700684 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | |
| Boiling Point | 191 to 195°C @ 760 mm Hg |
| Acid Value | 2 max KOH/g |
| Vapor Pressure | 0.713 mmHg @ 25 °C |
| Vapor Density | 5.9 |
| Flash Point TCC Value | 61.67 °C TCC |
| logP (o/w) | 3.53 est |
| Solubility | |
| alcohol | Yes |
| fixed oils | Yes |
| water, 44.59 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| herbal, fruity, earthy, cheesy, apple, green, sweaty, apple skin, winey, cognac | |
| General comment | At 100.00 %. herbal fruity earthy cheese apple green |
| Mosciano, Gerard P&F 25, No. 6, 26, (2000) | At 1.00 %. Fruity, sweaty, cheesy, slightly green, with a heavy apple skin, winey and cognac nuance |
| Flavor Type: Fruity | |
| fruity, estery, berry, apple, tutti frutti | |
| Mosciano, Gerard P&F 25, No. 6, 26, (2000) | At 5.00 - 15.00 ppm. Fruity, estry with a berry, apple and tutti frutti nuance |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Blueberry , Cherry , Cognac , Earth , Grape , Pear , Peppermint , Pineapple , Spearmint , Strawberry |
| Flavoring purposes | Tropical |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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 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: | |
| oral-rat LD50 > 5000 mg/kg (Moreno,1978b) | |
| Dermal Toxicity: | |
| Not determined | |
| 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 2-methyl butyl isovalerate usage levels up to: | |||
| 4.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.73 (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: 10 | |||
| Click here to view publication 10 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 18.20000 | |
| beverages(nonalcoholic): | - | 11.00000 | |
| beverages(alcoholic): | - | 50.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 14.50000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 11.00000 | |
| fruit ices: | - | 11.00000 | |
| gelatins / puddings: | - | 11.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| 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 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):2445-77-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :62445 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1993 |
| WGK Germany:3 |
| 2-methylbutyl 3-methylbutanoate |
| Chemidplus:0002445774 |