alpha-irone
4-(2,5,6,6-tetramethyl-2-cyclohexenyl)-3-buten-2-one
Identification
| Name | alpha-irone |
| IUPAC | (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one |
| CAS Number | 79-69-6 |
| EINECS | 201-219-6 |
| FDA UNII | O3M0L879K6 |
| Molecular Formula | C14 H22 O |
| Molecular Weight | 206.32854000 |
| MDL Number | MFCD00042628 |
| Nikkaji Number | J4.239K |
| Beilstein | 1343498 |
| CoE Number | 145 |
Regulatory
| JECFA Food Flavoring | 403 alpha-irone |
| DG SANTE Food Flavourings | 07.011 4-(2,5,6,6-tetramethyl-2-cyclohexenyl)-3-buten-2-one |
| FEMA Number | 2597 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 79-69-6 ; ALPHA-IRONE |
| FDA Regulation | FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 98.00 to 100.00 sum of isomers |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.93200 to 0.93900 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.755 to 7.813 |
| Refractive Index | 1.49700 to 1.50300 @ 20.00 °C. |
| Boiling Point | 110.00 to 112.00 °C. @ 3.00 mm Hg, 68.00 to 73.00 °C. @ 0.01 mm Hg |
| Acid Value | 1.00 max. KOH/g |
| Vapor Pressure | 0.004000 mmHg @ 25.00 °C. (est) |
| Flash Point | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w) | 4.354 (est) |
| Soluble in | alcohol |
| Stability | alcoholic, good |
Cosmetic Information
| CosIng | cosmetic data |
| Cosmetic Uses | perfuming agents |
Organoleptic Properties
| Odor Strength | medium , |
| Substantivity | 104 hour(s) at 100.00 % |
| Odor Description |
at 10.00 % in dipropylene glycol. Sweet, orris, woody, raspberry and powdery Floral, Orris, Woody Sweet, floral, orris, woody, raspberry, powdery, ambery Sweet, floral, woody, powdery scent with a touch of raspberries
|
| Odor sample from | Firmenich Inc. |
| Taste Description | at 10.00 ppm. |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | oral-rat LD50 5000 mg/kg |
| Dermal Toxicity | skin-rabbit LD50 5000 mg/kg |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavor and fragrance agents |
| RIFM Fragrance Material Safety Assessment | Search |
| IFRA Critical Effect | Dermal sensitization |
| IFRA Other Specification | <= 2% Pseudomethylionone |
| 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 |
| baked goods | - |
| beverages(nonalcoholic) | - |
| 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 | - |
| 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 | - |
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