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1-octen-3-yl butyrate
General Material Information
| Preferred name | 1-octen-3-yl butyrate |
| Trivial Name | 1-Octen-3-yl butyrate |
| Short Description | oct-1-en-3-yl butyrate |
| Formula | C12 H22 O2 |
| CAS Number | 16491-54-6 |
| FEMA Number | 3612 |
| Flavis Number | 9.282 |
| ECHA Number | 240-555-8 |
| FDA UNII | H8J989X4KJ |
| Nikkaji Number | J67.416H |
| Beilstein Number | 1935498 |
| MDL | MFCD00036582 |
| xLogP3-AA | 4.00 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1837 1-octen-3-yl butyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 16491-54-6 ; 1-OCTEN-3-YL BUTYRATE |
| 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
| oct-1-en-3-yl butanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 16491-54-6 |
| Pubchem (cid): | 27892 |
| Pubchem (sid): | 134993013 |
| Publications by PubMed | |
| Acaricidal activities of the active component of Lycopus lucidus oil and its derivatives against house dust and stored food mites (Arachnida: Acari). | |
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 |
| HMDB (The Human Metabolome Database): | HMDB37498 |
| FooDB: | FDB016573 |
| Export Tariff Code: | 2915.60.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 198.30574035645 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.181 to 7.239 |
| Refractive Index | 1.424 to 1.431 @ 20 °C |
| Boiling Point | 225 to 227°C @ 760 mm Hg |
| Boiling Point | 80 to 81°C @ 3.5 mm Hg |
| Vapor Pressure | 0.024 mmHg @ 25 °C |
| Vapor Density | 6.8 |
| Flash Point TCC Value | 98.89 °C TCC |
| logP (o/w) | 4.5 est |
| Solubility | |
| alcohol | Yes |
| fixed oils | Yes |
| water, 5.441 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Mushroom | |
| fruity, floral, orchid, waxy, green, privet, watery, metallic, mushroom, buttery | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | 5 hour(s) at 100.00 % |
| Luebke, William tgsc, (2017) | At 10.00 % in dipropylene glycol. fruity floral orchid waxy green privet watery metallic mushroom buttery |
| Flavor Type: Mushroom | |
| green, fruity, spicy, floral, waxy, leafy, mushroom, metallic | |
| Luebke, William tgsc, (2017) | Green fruity spicy floral waxy leafy mushroom metallic |
| Mostly used in mushroom flavors. | Mushroom |
Occurrences
| (data available) |
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 24/25 - Avoid contact with skin and eyes. 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) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| oral-mouse LD50 3424 mg/kg Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. | |
| Dermal Toxicity: | |
| Not determined | |
| 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 1-octen-3-yl butyrate usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.0012 (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: 12 | |||
| Click here to view publication 12 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 5.00000 | |
| beverages(nonalcoholic): | - | 2.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | 5.00000 | |
| cheese: | - | - | |
| chewing gum: | - | 5.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 2.00000 | |
| egg products: | - | - | |
| fats / oils: | - | 1.00000 | |
| fish products: | - | - | |
| frozen dairy: | - | 3.00000 | |
| fruit ices: | - | 2.00000 | |
| gelatins / puddings: | - | 2.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 3.00000 | |
| imitation dairy: | - | 2.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 1.00000 | |
| meat products: | - | - | |
| milk products: | - | 2.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | 1.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | 2.00000 | |
| sweet sauces: | - | 1.00000 | |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 10.00000 | 50.00000 | |
| Ready-to-eat savouries (15.0): | 20.00000 | 100.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
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): |
| Scientific Opinion on Flavouring Group Evaluation 205 (FGE.205): Consideration of genotoxicity data on representatives for 13 a,ß-unsaturated aliphatic ketones with terminal double bonds and precursors from chemical subgroup 1.2.2 of FGE.19 by EFSA View page or View pdf |
| Scientific opinion of Flavouring Group Evaluation 205 Revision 1 (FGE.205Rev1): consideration of genotoxicity data on representatives for 13 a,ß-unsaturated aliphatic ketones with terminal double bonds and precursors from chemical subgroup 1.2.2 of FGE.19 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 63, Revision 3 (FGE.63Rev3): aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):16491-54-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :27892 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| oct-1-en-3-yl butanoate |
| Chemidplus:0016491546 |
| RTECS:ET7030000 for cas# 16491-54-6 |