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allyl octanoate
General Material Information
| Preferred name | allyl octanoate |
| Trivial Name | Allyl octanoate |
| Short Description | allyl caprylate |
| Formula | C11 H20 O2 |
| CAS Number | 4230-97-1 |
| FEMA Number | 2037 |
| Flavis Number | 9.119 |
| ECHA Number | 224-184-9 |
| FDA UNII | 17ZH17CKME |
| Nikkaji Number | J34.612H |
| Beilstein Number | 1768774 |
| MDL | MFCD00038343 |
| COE Number | 400 |
| xLogP3-AA | 3.80 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 5 allyl octanoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 4230-97-1 ; ALLYL OCTANOATE |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB40593 |
| FooDB: | FDB020379 |
| Export Tariff Code: | 2915.90.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 184.27879333496 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.256 to 7.322 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.298 to 7.364 |
| Refractive Index | 1.432 to 1.434 @ 20 °C |
| Refractive Index | 1.425 to 1.433 @ 20 °C |
| Boiling Point | 87 to 88°C @ 5.5 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.054 mmHg @ 25 °C |
| Vapor Density | 6.3 |
| Flash Point TCC Value | 78.89 °C TCC |
| logP (o/w) | 4.147 est |
| Solubility | |
| alcohol | Yes |
| water, 14.54 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Waxy | |
| waxy, fruity, green, tropical, pineapple, watercress, metallic, fatty, soapy, sweet | |
| Odor strength | medium |
| Substantivity | 8 hour(s) at 100.00 % |
| Luebke, William tgsc, (2021) | At 100.00 %. waxy fruity green tropical pineapple watercress metallic fatty soapy |
| Mosciano, Gerard P&F 17, No. 1, 41, (1992) | Fatty and waxy, sweet, fruity pineapple-like with a green tropical nuance |
| Flavor Type: Fatty | |
| fatty, fruity, green, earthy, tropical, watercress, greasy, fruit dried fruit, pineapple | |
| Luebke, William tgsc, (2021) | Fatty fruity green earthy tropical watercress greasy dried fruit |
| Mosciano, Gerard P&F 17, No. 1, 41, (1992) | At 10.00 ppm. Fatty, fruity, pineapple tropical-like |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Banana , Bubble gum , Pineapple |
| Flavoring purposes | Fruit tropical fruit |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 22 - Harmful 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. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 570 mg/kg Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 620 mg/kg Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978. | |
| 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 octanoate usage levels up to: | |||
| 6.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.01 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 1.30 (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: | - | 4.00000 | |
| beverages(nonalcoholic): | - | 1.70000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 3.30000 | |
| fruit ices: | - | 3.30000 | |
| gelatins / puddings: | - | 0.10000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.10000 | |
| 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 |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):4230-97-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :20219 |
| National Institute of Allergy and Infectious Diseases:Data |
| SCCNFP:opinion |
| WGK Germany:3 |
| prop-2-enyl octanoate |
| Chemidplus:0004230971 |
| RTECS:RH0365000 for cas# 4230-97-1 |