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| IUPAC name : | 4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one |
| InChI : | InChI=1/C14H24O2/c1-7-16-10(2)12-13(3,4)8-11(15)9-14(12,5)6/h12H,2,7-9H2,1,3-6H3 |
| InChIKey : | YLNYLLVKHRZLGO-UHFFFAOYAG |
| SMILES : | CCOC(=C)C1C(CC(=O)CC1(C)C)(C)C |
| cas number : | 36306-87-3 |
| (EINECS) number : | 252-961-2 |
| beilstein number : | 2258311 |
| molar refractivity : | 66.19 ± 0.3 cm3 |
| parachor : | 562.6 ± 6.0 cm3 |
| index of refraction : | 1.446 ± 0.02 |
| surface tension : | 26.4 ± 3.0 dyne/cm |
| density : | 0.903 ± 0.06 g/cm3 |
| polarizability : | 26.24 ± 0.5 10-24cm3 |
| XlogP : | 3.60 |
| molecular weight : | 224.3391600 (IUPAC) |
| formula : | C14 H24 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Givaudan : | Kephalis
Odor: Rich, Warm, Woody, Ambery, Tobacco |
| Moellhausen : | kephalis
80% min. nature identical kosher Odor: honey, amberwoody note |
| Organica Aromatics : | KEPHALOR
Min 80% |
| Penta : | 3,3,5,5-tetramethyl-4-ethoxyvinyl cyclohexanone
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| Vigon : | Kephalis
Odor: WOODY, FLORAL, AMBER |
organoleptics :
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| odor type : | woody |
| odor strength : | medium |
odor description :¹ at 100.00 %. | woody old wood amber tobacco hot herbal |
| odor sample from : | Roure Bertrand Dupont Inc. |
| substantivity : | 96 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 80.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| vapor pressure : | 0.00530 mm/Hg @ 20.00 °C. |
| flash point : | 261.00 °F. TCC ( 127.22 °C. )
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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 36/38 - Irritating to skin and eyes. 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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| Human experience : | 10 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat >5000.00 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 835, 1982.
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 835, 1982.
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| recommendation for woody cyclohexanone usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for woody cyclohexanone usage levels up to : |
| | not for flavor use.
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safety references :
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| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 2 |
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| | 4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
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| (EINECS) number : | 252-961-2 |
| chemidplus : | 036306873 |
| EPA Substance Registry Services : | 36306-87-3 |
references :
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| | 4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
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| pubchem : | 695005 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1987)¹ |
| CosIng : | cosmetic data |