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(E,E/E,Z)-tobacco cyclohexenone
General Material Information
| Preferred name | (E,E/E,Z)-tobacco cyclohexenone |
| Trivial Name | Megastigmatrienone |
| Short Description | tabanon (Symrise) |
| Formula | C13 H18 O |
| CAS Number | 13215-88-8 |
| FEMA Number | 4663 |
| ECHA Number | 236-187-2 |
| FDA UNII | ZY0HOK56PM |
| Nikkaji Number | J213.756I |
| xLogP3-AA | 2.60 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 2057 4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one (mixture of isomers) |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 13215-88-8 ; 4-(2-BUTENYLIDENE)-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE |
| 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
| 4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 13215-88-8 |
| Pubchem (cid): | 6437599 |
| Pubchem (sid): | 135067030 |
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): | Search |
| YMDB (Yeast Metabolome Database): | YMDB01739 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 4-(2-Butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one (mixture of isomers) |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 190.28565979004 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.196 to 8.363 |
| Refractive Index | 1.536 to 1.556 @ 20 °C |
| Boiling Point | 288 to 289°C @ 760 mm Hg |
| Vapor Pressure | 0.002 mmHg @ 25 °C |
| Vapor Density | 6.6 |
| Flash Point TCC Value | 124.8 °C TCC |
| logP (o/w) | 3.588 est |
| Shelf life | 24 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 |
| water, 12.48 mg/L @ 25 °C (est) | Yes |
| Stability | |
| AP roll-on 15% (good) | Unspecified |
| bleach (poor) | Unspecified |
| body lotion (very good) | Unspecified |
| cleaner APC liquid (good) | Unspecified |
| cleaner liquid citric acid (poor) | Unspecified |
| detergent powder conc. (very good) | Unspecified |
| shampoo/shower gel (very good) | Unspecified |
| soap (very good) | Unspecified |
Organoleptic Properties
| Odor Type: Tobacco | |
| sweet, acorn, nut skin, tobacco, spicy | |
| Odor strength | medium |
| Substantivity | > 240 hour(s) at 100.00 % |
| Luebke, William tgsc, (2009) | At 100.00 %. sweet acorn nut skin tobacco spicy |
| Flavor Type: Nutty | |
| nutty, nut skin, herbal, burnt, tobacco, spicy, fenugreek, woody | |
| Luebke, William tgsc, (2009) | Sweet nutty nut skin herbal burnt tobacco spicy fenugreek woody |
| General comment | Herbaceous, woody, slightly fruity |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Acorn, Amber, Animal, Autumn, Azalea, Balsam, Bayberry, Carob bean locust bean, Beeswax absolute replacer, Birch tar, Boxwood berry, Cade oil replacer, Cassia, Castoreum, Cedar, Cedar forest, Chestnut blossom, Clove blossom, Coconut, Coffee, Coronilla, Country meadow, Dahlia, Daisy, Daphne, Deertongue absolute replacer, Fenugreek, Fern, Fig, Fir balsam, Flouve, Flouve blossom, Forest, Genet, Ginger white ginger, Guaiacwood, Habuba, Hay new mown hay, Heather, Hollyberry, Hugonia, Immortelle, Incense, Labdanum, Leather, Lovage root, Moss, Musk, Oakwood, Oriental, Patchouli, Powder, Rose moss rose, Rose tea rose, Spice, Sweet grass, Tobacco, Tonka bean, Vanilla, Woodruff, Woody, Yerba mate |
| Flavoring purposes | Carob bean locust bean, Birch tar, Cappuccino, Capsicum, Chocolate cacao, Fenugreek, Guaiacwood, Immortelle, Lovage root, Yerba mate |
| Other purposes | Fantasy blends, Pepper chili pepper, Straw |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| 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: | |
| Not determined | |
| 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 (E,E/E,Z)-tobacco cyclohexenone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| 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: 24 | |||
| Click here to view publication 24 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 1.00000 | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | 1.00000 | 5.00000 | |
| 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
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :6437599 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one |
| Chemidplus:0013215888 |