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| IUPAC name : | 1-(2,6,6-trimethyl-1-cyclohexenyl)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/h8-9H,5-7,10H2,1-4H3 |
| InChIKey : | LMWNGLDCJDIIBR-UHFFFAOYAR |
| SMILES : | CCC(=O)C=CC1=C(CCCC1(C)C)C |
| cas number : | 127-43-5 |
| (EINECS) number : | 204-843-7 |
| fema number : | 2712 |
| coe number : | 144 |
| jecfa number : | 399 |
| fl. number : | 07.010 |
| molar refractivity : | 66.33 ± 0.3 cm3 |
| parachor : | 530.4 ± 6.0 cm3 |
| index of refraction : | 1.514 ± 0.02 |
| surface tension : | 33.7 ± 3.0 dyne/cm |
| density : | 0.937 ± 0.06 g/cm3 |
| polarizability : | 26.29 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| molecular weight : | 206.3238800 (IUPAC) |
| formula : | C14 H22 O |
| BioActivity Analysis : | 438617 |
| NMR Predictor : | Predict |
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| export tariff code : | 2914.23.0000 |
| fda reg : | 172.515 |
Suppliers :
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| John D. Walsh : | Methyl Ionone Beta Coeur
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| Penta : | methyl beta-ionone
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organoleptics :
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| odor type : | woody |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description: at 10.00 % in dipropylene glycol. | woody floral |
| substantivity : | 328 Hour(s) |
properties :
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| appearence : | pale yellow to yellow clear liquid |
| assay : | 88.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.93000 to 0.93500 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.739 to 7.780
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| refractive index : | 1.50300 to 1.50800 @ 20.00 °C.
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| boiling point : | 102.00 °C. @ 2.60 mm Hg
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| boiling point : | 238.00 to 242.00 °C. @ 760.00 mm Hg
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| flash point : | > 200.00 °F. TCC ( > 93.33 °C. )
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| logP (o/w) : | 4.38 |
safety :
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| most important hazard(s) : |
Xn - Harmful. |
| Oral Toxicity(LD50) : | |
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Not determined
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| Dermal Toxicity(LD50) : | |
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Not determined
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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 |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 5.40 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 0.20 (μg/capita/day) |
| Structure Class : | I |
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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 : |
| | 0.1000 %
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| dermal systemic exposure in cosmetic products : |
| | 0.0025 mg/kg/day (IFRA, 2001)
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| recommendation for beta-methyl ionone flavor 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 : Methyl ionone, mixed isomers ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| | 1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one |
| (EINECS) number : | 204-843-7 |
| chemidplus : | 000127435 |
| EPA Substance Registry Services : | 127-43-5 |
| dtp/nci : | 163995 |
references :
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| | 1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one |
| fl. number : | 07.010 |
| jecfa number : | 399 |
| NIST Chemistry WebBook : | 127435 |
| pubchem : | 438617 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| CosIng : | cosmetic data |
| FDA Everything Added to Food in the United States (EAFUS) | View |