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| IUPAC name : | 1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one |
| InChI : | InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3 |
| InChIKey : | VPKMGDRERYMTJX-UHFFFAOYAT |
| SMILES : | CCC(=O)\C=C\C1C(=CCCC1(C)C)C |
| cas number : | 1335-46-2 |
| (EINECS) number : | 215-635-0 |
| fl. number : | 07.218 |
| molar refractivity : | 66.34 ± 0.3 cm3 |
| parachor : | 532.1 ± 6.0 cm3 |
| index of refraction : | 1.509 ± 0.02 |
| surface tension : | 32.9 ± 3.0 dyne/cm |
| density : | 0.928 ± 0.06 g/cm3 |
| polarizability : | 26.29 ± 0.5 10-24cm3 |
| XlogP : | 4.30 |
| molecular weight : | 206.3238800 (IUPAC) |
| formula : | C14 H22 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2914.23.0000 |
| fda reg : | unspecified |
Suppliers :
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| Firmenich : | Iralia® Total
≥90%
Odor: A very floral methylionone note typical of the IRALIA® family with a strong orris, violet character. A more woody and less refined floral aspect than IRALIA®
This cost effective quality of our well-known IRALIA® has proved its advantage over other methylionones by its more complex character combined with a better substantivity on cloth as well as a better stability in certain difficult media. |
| Firmenich : | Iralia®
≥95%
Odor: The most floral and rich of all qualities of methylionones with a strong orris, violet character and a slight fruity note
An indispensable element in all high quality perfumes whatever their tonality: flowery, woody, chypre, oriental, etc. It gives them radiance and great elegance. IRALIA® is used at a concentration varying from 1 to 10% and, in certain cases, up to 20-25%. |
| Givaudan : | Isoraldeine® 70
Odor: Flowery, Orris, Woody, Fruity
Isoraldeine 70 has a fine, rich violet note, but its character is more orris-like and dry than Isoraldeine 95. It is often used in flowery, woody,spicy and oriental accords. Isoraldeine 70 brings volume and diffusion to compounds, as well as a skin care effect and good overall substantivity. |
| John D. Walsh : | Methyl Ionone Extra
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| John D. Walsh : | Methyl Ionone Regular
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| Vigon : | Iralia
Odor: A very floral methylionone note typical of the IRALIA® family with a strong orris, violet character. A more woody and less refined floral aspect than IRALIA® |
organoleptics :
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| odor type : | floral |
| odor strength : | medium ,
recommend smelling in a 10.00 % solution or less |
odor description:
at 10.00 % in dipropylene glycol. | orris violet powdery woody
Luebke, William tgsc, (1983) |
| odor sample from : | International Flavors & Fragrances Inc. |
| substantivity : | 184 hour(s) at 100.00 % |
properties :
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| appearence : | yellow clear liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.92400 to 0.93200 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.689 to 7.755
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| refractive index : | 1.49800 to 1.50300 @ 20.00 °C.
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| flash point : | not determined
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| logP (o/w) : | 4.30 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 38 - Irritating to skin.
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.
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| 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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| Category : | flavor and fragrance agents |
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| IFRA critical Effect : | Sensitization |
| IFRA other specification : | <= 2% Pseudomethylionone |
| Fragrance usage is IFRA RESTRICTED to : |
| Please review all IFRA documents for complete information. (QRA) |
| IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
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Category 1 :
See Note (1) | 2.00 % (1) | Category 2 : | 2.60 % |
| Category 3 : | 10.60 % | Category 4 : | 31.70 % |
| Category 5 : | 16.70 % | Category 6 :
See Note (1) | 50.70 % (1) |
| Category 7 : | 5.30 % | Category 8 : | 2.00 % |
| Category 9 : | 5.00 % | Category 10 : | 2.50 % |
| Category 11 : | See Note (2) |
| | Notes : |
| | For this material, for pragmatic reasons, restrictive levels allowed by the QRA for certain categories but actually being higher than those already in place before applying the QRA, will temporarily not be implemented until the end of a 5 year monitoring phase. At the end of the 5 years the position will be reevaluated again. |
| | (1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org). |
| | (2) Category 11 includes all non-skin contact or incidental skin contact products. Due to the negligible skin contact from these types of products there is no justification for a restriction of the concentration of this fragrance ingredient in the finished product. |
| use level in formulae for use in cosmetics : |
| | 9.8200 %
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| dermal systemic exposure in cosmetic products : |
| | 0.25 mg/kg/day (IFRA, 2001)
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safety references :
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| EPI System : | view |
| IFRA : | IFRA - ( Found under : Methyl ionone, mixed isomers ) |
| Toxicology Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3082 |
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| WGK Germany : | 2 |
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1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one |
| (EINECS) number : | 215-635-0 |
| chemidplus : | 001335462 |
| EPA Substance Registry Services : | 1335-46-2 |
references :
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1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one |
| fl. number : | 07.218 |
| NIST Chemistry WebBook : | 1074655180 |
| pubchem : | 774195 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| CosIng : | cosmetic data |