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isoamyl hexanoate
General Material Information
| Preferred name | isoamyl hexanoate |
| Trivial Name | Isoamyl hexanoate |
| Short Description | isoamyl caproate |
| Formula | C11 H22 O2 |
| CAS Number | 2198-61-0 |
| FEMA Number | 2075 |
| Flavis Number | 9.07 |
| ECHA Number | 218-600-8 |
| FDA UNII | 694171CHWH |
| Nikkaji Number | J59.812G |
| Beilstein Number | 1760611 |
| MDL | MFCD00027280 |
| COE Number | 320 |
| xLogP3-AA | 3.70 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 46 isoamyl hexanoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2198-61-0 ; ISOAMYL HEXANOATE |
| 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 |
| HMDB (The Human Metabolome Database): | HMDB33618 |
| FooDB: | FDB011706 |
| YMDB (Yeast Metabolome Database): | YMDB01351 |
| Export Tariff Code: | 2915.90.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 186.29473876953 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.139 to 7.181 |
| Refractive Index | 1.418 to 1.422 @ 20 °C |
| Boiling Point | 225 to 226°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.086 mmHg @ 25 °C |
| Vapor Density | 6.4 |
| Flash Point TCC Value | 85 °C TCC |
| logP (o/w) | 4.196 est |
| Solubility | |
| alcohol | Yes |
| fixed oils | Yes |
| water, 12.56 mg/L @ 25 °C (est) | Yes |
| glycerin | No |
| propylene glycol | No |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, banana, apple, pineapple, green, sweet, pungent, sour, cheesy | |
| Odor strength | medium |
| Substantivity | 64 hour(s) at 100.00 % |
| Luebke, William tgsc, (1987) | At 100.00 %. fruity banana apple pineapple green |
| Mosciano, Gerard P&F 16, No. 2, 49, (1991) | Fruity, sweet, pineapple with a slightly pungent sour cheesey note |
| Flavor Type: Fruity | |
| rue, fruity, banana, green, waxy, pineapple | |
| Luebke, William tgsc, (1989) | Rue fruity banana green waxy pineapple |
| Mosciano, Gerard P&F 16, No. 2, 49, (1991) | At 25.00 ppm. Fruity, green, pineapple with a waxy nuance |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Apricot , Banana , Gooseberry , Honey , Peach , Pineapple , Plum mirabelle plum , Quince , Saffron |
| Flavoring purposes | Beer , Brandy , Plum greengage plum |
| 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 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. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 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 | |||
| Recommendation for isoamyl hexanoate 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: | - | 15.00000 | |
| beverages(nonalcoholic): | - | 7.80000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 14.00000 | |
| fruit ices: | - | 14.00000 | |
| gelatins / puddings: | - | 3.70000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 17.00000 | |
| 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 Authority (EFSA) reference(s): |
| Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission related to Flavouring Group Evaluation 5: Esters of 23 branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and 24 branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5 View page or View pdf |
| Flavouring Group Evaluation 5, Revision 1 (FGE.05Rev1):Esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| Flavouring Group Evaluation 5, Revision 2 (FGE.05Rev2): Branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols from chemical groups 1, 2, 3 and 5 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):2198-61-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :16617 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 3-methylbutyl hexanoate |
| Chemidplus:0002198610 |
| RTECS:MO8389300 for cas# 2198-61-0 |