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nootkatone complex
General Material Information
| Preferred name | nootkatone complex |
| Trivial Name | (4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one complex |
| Short Description | (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one complex |
| Formula | C15 H22 O |
| CAS Number | 4674-50-4 |
| FEMA Number | 4941 |
| Flavis Number | 7.089 |
| ECHA Number | 225-124-4 |
| FDA UNII | IZ2Y119N4J |
| Nikkaji Number | J14.286G |
| Beilstein Number | 4676969 |
| MDL | MFCD00036591 |
| COE Number | 11164 |
| xLogP3-AA | 3.90 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1398 (+)-nootkatone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 4674-50-4 ; NOOTKATONE |
| Synonyms |
|
General Material Description
Produced from fermentation and measured as not less than 60% nootkatone; Total mono-, di- and trioxygenated sesquiterpenes up to 95%. (ref FEMA)
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
| Leffingwell: | Chirality or Article |
| (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 4674-50-4 |
| Pubchem (cid): | 1268142 |
| Pubchem (sid): | 134984505 |
| Flavornet: | 4674-50-4 |
| 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): | C17914 |
| HMDB (The Human Metabolome Database): | HMDB13687 |
| Export Tariff Code: | 2914.29.5000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 218.33953857422 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.346 to 8.587 |
| Refractive Index | 1.51 to 1.523 @ 20 °C |
| Melting Point | 32 to 37°C @ 760 mm Hg |
| Boiling Point | 125 to 130°C @ 0.5 mm Hg |
| Boiling Point | 73 to 103°C @ 0.8 mm Hg |
| Acid Value | 3 max KOH/g |
| Vapor Pressure | 0.000358 mmHg @ 25 °C |
| Flash Point TCC Value | 93.33 °C TCC |
| logP (o/w) | 3.84 est |
| Solubility | |
| alcohol | Yes |
| dipropylene glycol | Yes |
| water, very slightly | Yes |
| water, 2.375 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Citrus | |
| grapefruit peel, citrus, gardenia, woody, grapefruit, orange, sweet, peely | |
| Odor strength | medium |
| Substantivity | 236 hour(s) at 20.00 % in dipropylene glycol |
| Luebke, William tgsc, (1988) | At 100.00 %. grapefruit peel citrus gardenia woody |
| Mosciano, Gerard P&F 15, No. 3, 51, (1990) | Grapefruit, citrus, orange, sweet peely with a woody nuance |
| Flavor Type: Citrus | |
| grapefruit, citrus, orange, bitter | |
| Mosciano, Gerard P&F 15, No. 3, 51, (1990) | At 20.00 ppm. Grapefruit, citrus, orange and bitter |
| Used extensively in grapefruit and other citrus flavors. | Grapefruit |
| Adds bitter notes to grapefruit and other citrus flavors. | Citrus bitterness associated with grapefruit |
| General comment | Citrus, grapefruit, orange, bitter |
| FEMA | Grapefruit |
Occurrences
| (data available) |
Potential Uses
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-rat LD50 > 8000 mg/kg oral-mouse LD50 2000 - 4000 mg/kg | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 3000 mg/kg | |
| 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 Critical Effect: | |||
| Dermal sensitization | |||
| IFRA Purity Specification: | min. 98% | ||
| IFRA fragrance material specification: | |||
| Nootkatone used as a fragrance ingredient should be at least 98% pure, with a melting point of at least 32°C. Lower purity grades may not be used as a fragrance ingredient. Methods for the determination of purity of nootkatone are provided on the IFRA website | |||
| View the IFRA Standard | |||
| Recommendation for (+)-nootkatone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 130.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 20.00 (μg/capita/day) | ||
| Threshold of Concern: | 540 (μg/person/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: 4 | |||
| Click here to view publication 4 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | 10.00000 | |
| 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: | - | 10.00000 | |
| 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 Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 213: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf |
| List of apha, beta-Unsaturated Aldehydes and Ketones representative of FGE.19 substances for Genotoxicity Testing [1] - Statement of the Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 73, Revision 3 (FGE.73Rev3): Consideration of alicyclic alcohols, aldehydes, acids and related esters evaluated by JECFA (59th and 63rd meeting) structurally related to primary saturated or unsaturated alicyclic alcohols, aldehydes, acids and esters evaluated by EFSA in FGE.12Rev4 (2013) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 9, Revision 5 (FGE.09Rev5): Secondary alicyclic saturated and unsaturated alcohols, ketones and esters containing secondary alicyclic alcohols from chemical group 8 and 30, and an ester of a phenol derivative from chemical group 25 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 87, Revision 2 (FGE.87Rev2): Consideration of bicyclic secondary alcohols, ketones and related esters evaluated by JECFA (63rd meeting) structurally related to bicyclic secondary alcohols, ketones and related esters evaluated by EFSA in FGE.47Rev1 (2008) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 213, Revision 2 (FGE.213Rev2): Consideration of genotoxic potential for a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf |
| Safety and efficacy of secondary alicyclic saturated and unsaturated alcohols, ketones, ketals and esters with ketals containing alicyclic alcohols or ketones and esters containing secondary alicyclic alcohols from chemical group 8 when used as flavourings for all animal species View page or View pdf |
| Safety of 31 flavouring compounds belonging to different chemical groups when used as feed additives for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):4674-50-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :1268142 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Chemidplus:0004674504 |