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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 powdery sweet, but also very floral methylionone note typical of the IRALIA family. |
| Firmenich : | IRALIA®
≥95%
Odor: The most floral and rich of all qualities of methylionones with a slight fruity character. |
| Givaudan : | Isoraldeine® 70
Odor: Flowery, Orris, Woody, Fruity |
| John D. Walsh : | Methyl Ionone Extra
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| John D. Walsh : | Methyl Ionone Regular
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| Vigon : | Iralia
Odor: FLORAL, WOODY, POWDERY |
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 violet powdery woody |
| 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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| IFRA critical Effect : | Sensitization |
| IFRA other specification : | <= 2% Pseudomethylionone |
| Fragrance usage is 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 : | 2.00 % (1) | Category 2 : | 2.60 % |
| Category 3 : | 10.70 % | Category 4 : | 32.10 % |
| Category 5 : | 16.90 % | Category 6 : | 51.40 % (1) |
| Category 7 : | 5.40 % | Category 8 : | 2.00 % |
| Category 9 : | 5.00 % | Category 10 : | 2.50 % |
| Category 11 : | See Note | |
| | (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). |
| | Note : Category 11 includes all non-skin contact or incidental skin contact products. Due to negligible skin contact, the concentration of a fragrance ingredient should not exceed the usual concentration of the fragrance compound in the finished product. For example, hypothetically if the usual concentration of a fragrance compound in the final product, for example a candle, is at 5%, then any individual fragrance ingredient (in this case N-methyl ionone) must not exceed 5% in the candle. |
safety references :
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| EPI System : | view |
| IFRA : | IFRA - ( Found under : Pseudomethylionones ) |
| 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
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| (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
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| 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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| reference : | Luebke, William tgsc, (1983)¹ |
| CosIng : | cosmetic data |