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isoamyl isovalerate
General Material Information
| Preferred name | isoamyl isovalerate |
| Trivial Name | Isoamyl isovalerate |
| Short Description | isopentyl isovalerate |
| Formula | C10 H20 O2 |
| CAS Number | 659-70-1 |
| FEMA Number | 2085 |
| FDA UNII | 16M1VA1FJY |
| Nikkaji Number | J2.103B |
| Beilstein Number | 1753884 |
| MDL | MFCD00048369 |
| COE Number | 458 |
| xLogP3-AA | 3.10 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 50 isoamyl isovalerate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 659-70-1 ; ISOAMYL 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
| 3-methylbutyl 3-methylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 659-70-1 |
| Pubchem (cid): | 12613 |
| Pubchem (sid): | 134977333 |
| 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 |
| KEGG (GenomeNet): | C12289 |
| HMDB (The Human Metabolome Database): | HMDB30029 |
| FooDB: | FDB001327 |
| 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 | 172.26780700684 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.081 to 7.131 |
| Refractive Index | 1.411 to 1.414 @ 20 °C |
| Boiling Point | 190 to 191°C @ 760 mm Hg |
| Acid Value | 2 max KOH/g |
| Vapor Pressure | 0.886 mmHg @ 25 °C |
| Vapor Density | 5.9 |
| Flash Point TCC Value | 66.67 °C TCC |
| logP (o/w) | 3.53 est |
| Shelf life | 12 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 |
| fixed oils | Yes |
| paraffin oil | Yes |
| water, 44.59 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| sweet, fruity, green, ripe, apple, jammy, tropical, estery | |
| Odor strength | medium |
| Substantivity | < 3 hour(s) at 100.00 % |
| Luebke, William tgsc, (1986) | At 100.00 %. sweet fruity green ripe apple jammy tropical |
| Mosciano, Gerard P&F 24, No. 4, 27, (1999) | At 1.00 % in ethyl alcohol. Sweet fruity, green apple and estry |
| Flavor Type: Green | |
| green, fruity, apple | |
| Mosciano, Gerard P&F 24, No. 4, 27, (1999) | At 1.00 ppm. Green, fruity apple |
| Useful in: brown nuts, fruity red, fruity yellow, fruity tropical, fruity others, sweet others, alcoholics. | Sweet, fruity, green, soapy |
| General comment | Fruity, green note, ethereal |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Apple green apple , Apricot , Banana , Blackberry , Blueberry , Boysenberry , Bramble arctic bramble blackberry , Cherry , Cherry black cherry , Currant , Currant black currant , Date , Fruit , Fruit juicy fruit , Gooseberry , Grape , Honey , Huckleberry , Kiwi , Loganberry , Lychee , Mango , Melon , Mint , Mulberry , Papaya , Passion fruit , Peach , Pear , Pineapple , Plum , Plum mirabelle plum , Quince , Raspberry , Raspberry black raspberry , Spice , Stephanotis , Strawberry , Valerian |
| Flavoring purposes | Cloudberry bakeapple , Fruit tropical fruit , Grenadine , Jackfruit , Olive , Plum greengage plum , Tomato , Valerian , Walnut |
| Other purposes | Modifier |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| 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) | |
| Flammable liquids (Category 4), H227 Skin irritation (Category 2), H315 Eye irritation (Category 2A), H319 Specific target organ toxicity - single exposure (Category 3), Respiratory system, H335 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H227 - Combustible liquid H315 - Causes skin irritation H319 - Causes serious eye irritation H335 - May cause respiratory irritation | |
| Precautionary statement(s) | |
| P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P261 - Avoid breathing dust/fume/gas/mist/vapours/spray. P264 - Wash skin thouroughly after handling. P271 - Use only outdoors or in a well-ventilated area. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P302 + P352 - IF ON SKIN: wash with plenty of soap and water. P304 + P340 - IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P312 - Call a POISON CENTER or doctor/physician if you feel unwell. P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention. P337 + P313 - IF eye irritation persists: Get medical advice/attention. P362 - Take off contaminated clothing and wash before reuse. P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction. P403 + P233 - Store in a well-ventilated place. Keep container tightly closed. P403 + P235 - Store in a well-ventilated place. Keep cool. P405 - Store locked up. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Human Experience: | |
| 2 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rabbit LD50 13956 mg/kg Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 5000 mg/kg Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavor and fragrance agents | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for isoamyl isovalerate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| 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: | - | 41.00000 | |
| beverages(nonalcoholic): | - | 8.50000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 390.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 14.00000 | |
| fruit ices: | - | 14.00000 | |
| gelatins / puddings: | 1.00000 | 61.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 33.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 10.00000 | |
| 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
| EPI System: View |
| Chemical Carcinogenesis Research Information System:Search |
| EPA Substance Registry Services (TSCA):659-70-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :12613 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3082 |
| WGK Germany:2 |
| 3-methylbutyl 3-methylbutanoate |
| Chemidplus:0000659701 |
| RTECS:NY1508000 for cas# 659-70-1 |