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allyl isovalerate
General Material Information
| Preferred name | allyl isovalerate |
| Trivial Name | Allyl isovalerate |
| Short Description | 2-propenyl 3-methylbutanoate |
| Formula | C8 H14 O2 |
| CAS Number | 2835-39-4 |
| FEMA Number | 2045 |
| Flavis Number | 9.489 |
| ECHA Number | 220-609-7 |
| FDA UNII | 3551Z86V7T |
| Nikkaji Number | J36.953E |
| Beilstein Number | 1750520 |
| MDL | MFCD00048350 |
| COE Number | 2098 |
| xLogP3-AA | 2.00 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 7 allyl isovalerate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2835-39-4 ; ALLYL 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 |
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 |
| KEGG (GenomeNet): | C19318 |
| HMDB (The Human Metabolome Database): | HMDB38036 |
| FooDB: | FDB017246 |
| Export Tariff Code: | 2915.60.0000 |
| ChemSpider: | View |
Suppliers
| BOC Sciences | LBB Specialties |
| Inoue Perfumery | Parchem |
| Penta International | Pfaltz & Bauer |
| Sigma-Aldrich | Synerzine |
| WholeChem | Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 142.19798278809 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.314 to 7.356 |
| Refractive Index | 1.413 to 1.418 @ 20 °C |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 1.949 mmHg @ 25 °C |
| Flash Point TCC Value | 61.11 °C TCC |
| logP (o/w) | 2.462 est |
| Solubility | |
| alcohol | Yes |
| water, 475.7 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| sweet, fruity, banana, apple, pineapple, cherry, pungent | |
| General comment | At 10.00 % in dipropylene glycol. sweet fruity banana apple pineapple cherry |
| Mosciano, Gerard P&F 17, No. 1, 41, (1992) | Sweet, slightly pungent, fruity, banana, apple and pineapple-like |
| Flavor Type: Fruity | |
| sweet, fruity, apple, banana, pineapple, bubble gum | |
| Mosciano, Gerard P&F 17, No. 1, 41, (1992) | At 5.00 ppm. Sweet fruity, with an apple, banana, pineapple and bubble gum-like nuance |
| General comment | Sweet fruity apple banana pineapple bubble gum |
Potential Uses
| Applications | |
| Odor purposes | Apple , Banana , Bubble gum , Cherry , Fruit , Grape , Pineapple |
| Cosmetic purposes | Perfuming 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 20/21 - When using do not eat, drink or smoke. 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 230 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 703, 1979. oral-mouse LDLo 500 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER National Toxicology Program Technical Report Series. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 560 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 703, 1979. | |
| 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 | |||
| IFRA Purity Specification: | |||
| Recommendation for allyl isovalerate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.06 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.19 (μg/capita/day) | ||
| Structure Class: | II | ||
| 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 | 48.00000 | |
| beverages(nonalcoholic): | - | 8.60000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 18.00000 | |
| fruit ices: | - | 18.00000 | |
| gelatins / puddings: | - | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 22.00000 | |
| 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): |
| EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 200, Revision 1 (FGE.200 Rev.1): 74 a,ß-unsaturated aliphatic aldehydes and precursors from chemical subgroup 1.1.1 of FGE.19 View page or View pdf |
| EPI System: View |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| Carcinogenic Potency Database:Search |
| EPA GENetic TOXicology:Search |
| EPA Substance Registry Services (TSCA):2835-39-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :17816 |
| National Institute of Allergy and Infectious Diseases:Data |
| SCCNFP:opinion |
| WISER:UN 1992 |
| WGK Germany:3 |
| prop-2-enyl 3-methylbutanoate |
| Chemidplus:0002835394 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:NY1412000 for cas# 2835-39-4 |