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| IUPAC name : | (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one |
| InChI : | InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ |
| InChIKey : | JZQOJFLIJNRDHK-CMDGGOBGBC |
| SMILES : | CC1CC=C(C(C1(C)C)\C=C\C(=O)C)C |
| cas number : | 79-69-6 |
| (EINECS) number : | 201-219-6 |
| beilstein number : | 1343498 |
| fema number : | 2597 |
| coe number : | 145 |
| jecfa number : | 403 |
| fl. number : | 07.011 |
| molar refractivity : | 66.41 ± 0.3 cm3 |
| parachor : | 530.0 ± 6.0 cm3 |
| index of refraction : | 1.500 ± 0.02 |
| surface tension : | 30.4 ± 3.0 dyne/cm |
| density : | 0.914 ± 0.06 g/cm3 |
| polarizability : | 26.32 ± 0.5 10-24cm3 |
| XlogP : | 4.60 |
| molecular weight : | 206.3238800 (IUPAC) |
| formula : | C14 H22 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2914.23.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Givaudan : | Irone Alpha
Odor: Floral, Orris, Woody |
| Penta : | irone alpha
refined |
| Vigon : | Irone Alpha
Odor: FRESH, SMOOTH ODOR OF VIOLETS AND ORRIS. |
organoleptics :
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| odor type : | floral |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description :¹ at 10.00 % in dipropylene glycol. | orris floral berry violet woody powdery |
| odor sample from : | Firmenich & Company Inc. |
| substantivity : | 104 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.93200 to 0.93400 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.755 to 7.772
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| refractive index : | 1.49900 to 1.50200 @ 20.00 °C.
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| boiling point : | 110.00 to 112.00 °C. @ 3.00 mm Hg
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| boiling point : | 68.00 to 73.00 °C. @ 0.01 mm Hg
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| acid value : | 1.00 max. KOH/g
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| vapor pressure : | 0.00500 mm/Hg @ 20.00 °C. |
| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 4.35 |
safety :
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| most important hazard(s) : |
None - None found. |
| Oral Toxicity(LD50) : |
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Oral-Rat 5000.00 mg/kg
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit 5000.00 mg/kg
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| 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 : | II |
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| IFRA other specification : | <= 2% Pseudomethylionone |
| recommendation for alpha-irone usage levels up to : |
| | 2.0000 % in the fragrance concentrate.
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| recommendation for alpha-irone usage levels up to : |
| | 10.0000 ppm in the flavor.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| IFRA : | IFRA - ( Found under : Pseudomethylionones ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 2 |
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| | (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one
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| (EINECS) number : | 201-219-6 |
| RTECS : | EN0335000 for 79-69-6 |
| chemidplus : | 000079696 |
| EPA Substance Registry Services : | 79-69-6 |
references :
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| | (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one
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| fl. number : | 07.011 |
| jecfa number : | 403 |
| NIST Chemistry WebBook : | 2445936104 |
| pubchem : | 149583 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1986)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |