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butyl isovalerate
General Material Information
| Preferred name | butyl isovalerate |
| Trivial Name | Butyl isovalerate |
| Short Description | isovaleric acid, butyl ester |
| Formula | C9 H18 O2 |
| CAS Number | 109-19-3 |
| FEMA Number | 2218 |
| Flavis Number | 9.449 |
| ECHA Number | 203-654-7 |
| FDA UNII | 4UX6V9QM2J |
| Nikkaji Number | J1.502D |
| Beilstein Number | 1752803 |
| MDL | MFCD00048775 |
| COE Number | 444 |
| xLogP3-AA | 2.60 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 198 butyl isovalerate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 109-19-3 ; BUTYL 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
| butyl 3-methylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 109-19-3 |
| Pubchem (cid): | 7981 |
| Pubchem (sid): | 134973518 |
| 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 |
| HMDB (The Human Metabolome Database): | HMDB32042 |
| FooDB: | FDB008746 |
| Export Tariff Code: | 2915.60.5000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 158.24085998535 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.123 to 7.148 |
| Refractive Index | 1.407 to 1.411 @ 20 °C |
| Boiling Point | 174 to 175°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 1.09 mmHg @ 25 °C |
| Vapor Density | 5.4 |
| Flash Point TCC Value | 55.56 °C TCC |
| logP (o/w) | 3.177 est |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| water, 117.8 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| apple, pear, fruity, sweet, pineapple, green, peach, pungent | |
| Odor strength | medium |
| Substantivity | 28 hour(s) at 100.00 % |
| Luebke, William tgsc, (1988) | At 100.00 %. apple pear fruit sweet pineapple green peach |
| Mosciano, Gerard P&F 24, No. 2, 49, (1999) | Fruity, sweet, pineapple, pungent, green, apple and peach nuances |
| Flavor Type: Fruity | |
| fruity, sweet, ripe, pineapple, green, peach | |
| Mosciano, Gerard P&F 24, No. 2, 49, (1999) | At 10.00 ppm. Fruity, sweet, ripe pineapple, green with peach nuances |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Apricot , Banana , Berry , Date , Honey , Melon , Peach , Pear , Pineapple , Quince , Valerian |
| Flavoring purposes | Chocolate cocoa , Grape white grape , Grenadine , Tropical , Valerian |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| 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. | |
| Human Experience: | |
| 1 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg (Moreno,1978b) oral-rabbit LD50 8230 mg/kg (Munch,1972) oral-rabbit LD50 8230 mg/kg CARDIAC: PULSE RATE LUNGS, THORAX, OR RESPIRATION: DYSPNEA SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 18, Pg. 659, 1980. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 18, Pg. 659, 1980. | |
| 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 butyl isovalerate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 80.00 (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: | - | 15.00000 | |
| beverages(nonalcoholic): | - | 4.60000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 12.00000 | |
| fruit ices: | - | 12.00000 | |
| gelatins / puddings: | - | 50.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 13.00000 | |
| 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: | - | - | |
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 |
| Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):109-19-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7981 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3272 |
| WGK Germany:2 |
| butyl 3-methylbutanoate |
| Chemidplus:0000109193 |
| RTECS:NY1502000 for cas# 109-19-3 |