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beta-ionone
General Material Information
| Preferred name | beta-ionone |
| Trivial Name | 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one |
| Short Description | 3-buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- |
| Formula | C13 H20 O |
| CAS Number | 14901-07-6 |
| FEMA Number | 2595 |
| ECHA Number | 238-969-9 |
| FDA UNII | Search |
| Nikkaji Number | J4.392C |
| Beilstein Number | 1909544 |
| MDL | MFCD00001549 |
| COE Number | 142 |
| xLogP3-AA | 2.90 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 14901-07-6 ; BETA-IONONE |
| 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-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 14901-07-6 |
| Pubchem (cid): | 638014 |
| Pubchem (sid): | 134989665 |
| 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): | C12287 |
| HMDB (The Human Metabolome Database): | HMDB36565 |
| FooDB: | FDB015469 |
| YMDB (Yeast Metabolome Database): | YMDB01643 |
| Export Tariff Code: | 2914.23.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 192.30160522461 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.813 to 7.88 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.831 to 7.898 |
| Refractive Index | 1.517 to 1.522 @ 20 °C |
| Boiling Point | 126 to 128°C @ 12 mm Hg |
| Boiling Point | 128 to 129°C @ 10 mm Hg |
| Vapor Pressure | 0.017 mmHg @ 25 °C |
| Flash Point TCC Value | 93.33 °C TCC |
| logP (o/w) | 3.995 |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Refrigerate in tightly sealed containers. |
| Solubility | |
| alcohol | Yes |
| dipropylene glycol | Yes |
| fixed oils | Yes |
| propylene glycol | Yes |
| water, 25.16 mg/L @ 25 °C (est) | Yes |
| glycerin | No |
| Stability | |
| alcoholic fine fragrance | Good |
| antiperspirant | Good |
| detergent perborate | Good |
| fabric softener | Good |
| liquid detergent | Good |
| soap | Good |
| toiletry application | Good |
| acid cleaner | Unspecified |
| alcoholic lotion | Unspecified |
| deo stick | Unspecified |
| hard surface cleaner | Unspecified |
| shampoo | Unspecified |
Organoleptic Properties
| Odor Type: Floral | |
| floral, woody, sweet, fruity, berry, tropical, beeswax, green | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | 112 hour(s) at 100.00 % |
| Luebke, William tgsc, (1983) | At 10.00 % in dipropylene glycol. floral woody sweet fruity berry tropical beeswax |
| Mosciano, Gerard P&F 16, No. 3, 79, (1991) | Woody, sweet, fruity, berry-like with a green berry background |
| Flavor Type: Woody | |
| woody, berry, floral, green, fruity | |
| Mosciano, Gerard P&F 16, No. 3, 79, (1991) | At 10.00 ppm. Woody, berry, floral, green and fruity |
| General comment | Violet |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Abronia, Acacia, Almond, Amber, Ambrene, Ambrosia, Angel essence, Apple blossom, Apricot, Azalea, Balsam, Banana, Beeswax absolute replacer, Bergamot, Berry, Blackberry, Blueberry, Boronia, Cedar, Cherry, Cherry black cherry, Cherry blossom, Christmas, Citrus, Country meadow, Crabapple blossom, Currant, Currant bud absolute replacer, Fir needle oil replacer, Floral, Freesia, Fruit, Gardenia, Genet, Grape, Hibiscus, Honey, Hugonia, Hyacinth, Jasmin, Lemon, Licorice, Lily, Lily of the valley, Linden flower, Loganberry, Lotus, Mulberry, Musk, Opoponax, Oriental, Orris, Papaya, Passion fruit, Pine, Plum, Poppy red poppy, Powder, Raspberry, Rose, Rose red rose, Rose tea rose, Rose white rose, Sandalwood, Strawberry, Sweet pea, Tea green tea, Tuberose, Valerian, Violet, Wallflower, Woody, Ylang ylang |
| Flavoring purposes | Carrot, Currant bud absolute replacer, Tropical, Valerian |
| Other purposes | Fir, Leaf |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi N - Irritant, Dangerous for the environment. | |
| R 36/38 - Irritating to skin and eyes. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| Acute toxicity, Oral (Category 4), H302 Acute aquatic toxicity (Category 2), H401 Chronic aquatic toxicity (Category 2), H411 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H302 - Harmful if swallowed H401 - Toxic to aquatic life H411 - Toxic to aquatic life with long lasting effects | |
| Precautionary statement(s) | |
| P264 - Wash skin thouroughly after handling. P270 - Do not eat, drink or smoke when using this product. P273 - Avoid release to the environment. P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P330 - Rinse mouth. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 4590 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. intraperitoneal-mouse LD50 2277 mg/kg FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 48, 1967. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 2270 mg/kg FAONAU 44A,48,1967 | |
| 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: | |||
| Sensitization | |||
| IFRA Other Specification: | |||
| maximum skin levels for fine fragrances: | |||
| 2.3400 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).(IFRA, 2002) | |||
| Recommendation for beta-ionone usage levels up to: | |||
| 15.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 4.3400 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.1085 mg/kg/day (IFRA, 2002) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 130.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 100.00 (μg/capita/day) | ||
| Structure Class: | I | ||
| 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: | - | 5.20000 | |
| beverages(nonalcoholic): | - | 1.60000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 89.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 3.40000 | |
| fruit ices: | - | 3.40000 | |
| gelatins / puddings: | - | 5.80000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 7.60000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 10.00000 | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | 10.00000 | |
| 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 |
| Flavouring Group Evaluation 210: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19[1] View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 83, Revision 1 (FGE.83Rev1): Consideration of ethyl maltol and two 6-keto-1,4-dioxane derivatives substances evaluated by JECFA (65th meeting) 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 |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):14901-07-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :638014 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3082 |
| WGK Germany:2 |
| 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| Chemidplus:0014901076 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:EN0350000 for cas# 14901-07-6 |