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alpha-irone
General Material Information
| Preferred name | alpha-irone |
| Trivial Name | α-Irone |
| Short Description | 4-(2,5,6,6-tetramethyl-2-cyclohexenyl)-3-buten-2-one |
| Formula | C14 H22 O |
| CAS Number | 79-69-6 |
| FEMA Number | 2597 |
| Flavis Number | 7.011 |
| ECHA Number | 201-219-6 |
| FDA UNII | O3M0L879K6 |
| Nikkaji Number | J4.239K |
| Beilstein Number | 1343498 |
| MDL | MFCD00042628 |
| COE Number | 145 |
| xLogP3-AA | 3.20 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 403 alpha-irone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 79-69-6 ; ALPHA-IRONE |
| 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
| Leffingwell: | Chirality or Article |
| (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 79-69-6 |
| Pubchem (cid): | 5371002 |
| Pubchem (sid): | 134971551 |
| Publications by US Patents | |
| 5,113,021 - Process for the manufacture of a mixture of .alpha.- and .beta.-irone | |
| Publications by PubMed | |
| New constituents from the rhizomes of Egyptian Iris germanica L. | |
| Fragrance material review on alpha-irone. | |
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): | C09690 |
| HMDB (The Human Metabolome Database): | HMDB35631 |
| FooDB: | FDB014339 |
| Export Tariff Code: | 2914.23.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 206.3285369873 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.755 to 7.813 |
| Refractive Index | 1.497 to 1.503 @ 20 °C |
| Boiling Point | 110 to 112°C @ 3 mm Hg |
| Boiling Point | 68 to 73°C @ 0.01 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.004 mmHg @ 25 °C |
| Flash Point TCC Value | 100 °C TCC |
| logP (o/w) | 4.354 est |
| Solubility | |
| alcohol | Yes |
| water, 110 mg/L @ 20 °C (exp) | Yes |
| Stability | |
| alcoholic | Good |
| soap | Good |
| toiletry | Good |
| bath foam | Unspecified |
| non-discoloring in most media | Unspecified |
| ph = 10 moderate | Unspecified |
| ph = 2 poor | Unspecified |
| powder detergent | Moderate |
| antiperspirant spray | Poor |
Organoleptic Properties
| Odor Type: Floral | |
| orris, floral, berry, violet, woody, powdery, sweet, raspberry | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | 104 hour(s) at 100.00 % |
| Luebke, William tgsc, (1986) | At 10.00 % in dipropylene glycol. orris floral berry violet woody powdery |
| Mosciano, Gerard P&F 19, No. 5, 79, (1994) | Sweet, orris, woody, raspberry and powdery |
| Flavor Type: Woody | |
| woody, fruity, raspberry, orris, berry, seedy | |
| Mosciano, Gerard P&F 19, No. 5, 79, (1994) | At 10.00 ppm. Woody, fruity, raspberry, orris and berry with seedy nuances |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Berry , Floral , Orris , Powder , Raspberry , Violet , Wallflower |
| Other purposes | Seedy |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
| S 23 - Do not breath vapour. S 24 - Avoid contact with skin. S 25 - Avoid contact with eyes. | |
| 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 5000 mg/kg | |
| Dermal Toxicity: | |
| skin-rabbit LD50 5000 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 Other Specification: | |||
| maximum skin levels for fine fragrances: | |||
| 0.2900 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).(IFRA, 2001) | |||
| Recommendation for alpha-irone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 0.2200 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.0055 mg/kg/day (IFRA, 2001) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 7.70 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 3.00 (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: | - | 5.40000 | |
| beverages(nonalcoholic): | - | 1.20000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 1.40000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.30000 | |
| fruit ices: | - | 2.30000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 4.10000 | |
| 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): |
| 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 210 Revision 2 (FGE.210Rev2): Consideration of genotoxic potential for a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 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 |
| Scientific Opinion on Flavouring Group Evaluation 210 Revision 3 (FGE.210Rev3): Consideration of genotoxic potential for a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 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):79-69-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :5371002 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one |
| Chemidplus:0000079696 |
| RTECS:EN0335000 for cas# 79-69-6 |