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| IUPAC name : | 1-(2-methyl-5-propan-2-yl-1-cyclohex-2-enyl)propan-1-one |
| InChI : | InChI=1/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3 |
| InChIKey : | DZSVIVLGBJKQAP-UHFFFAOYAP |
| SMILES : | CCC(=O)C1CC(CC=C1C)C(C)C |
| cas number : | 31375-17-4 |
| (EINECS) number : | 250-600-3 |
| beilstein number : | 2327817 |
| fl. number : | 07.197 |
| XlogP : | 3.60 |
| molecular weight : | 194.3131800 (IUPAC) |
| formula : | C13 H22 O |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Penta : | nerone
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| Vigon : | Nerone
Odor: CITRUS, GREEN, LEAFY, NATURAL |
organoleptics :
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| odor type : | citrus |
| odor strength : | medium |
odor description :¹ at 100.00 %. | cortex leafy green woody herbal phenolic |
| odor sample from : | Givaudan Corporation |
| substantivity : | 31 hour(s) at 100.00 % |
properties :
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| appearence : | pale yellow to yellow clear liquid |
| assay : | 97.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.91000 to 0.91500 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.572 to 7.614
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| refractive index : | 1.46500 to 1.75000 @ 20.00 °C.
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| boiling point : | 262.00 to 263.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 0.00130 mm/Hg @ 20.00 °C. |
| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 4.06 |
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 37/39 - Wear suitable gloves and eye/face protection.
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| Oral Toxicity(LD50) : |
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Oral-Rat 3800.00 mg/kg
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit 10000.00 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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| recommendation for neroli ketone usage levels up to : |
| | 4.0000 % in the fragrance concentrate.
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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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| | 1-(2-methyl-5-propan-2-yl-1-cyclohex-2-enyl)propan-1-one
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| (EINECS) number : | 250-600-3 |
| chemidplus : | 031375174 |
| EPA Substance Registry Services : | 31375-17-4 |
| dtp/nci : | 22295 |
references :
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| | 1-(2-methyl-5-propan-2-yl-1-cyclohex-2-enyl)propan-1-one
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| fl. number : | 07.197 |
| pubchem : | 177401 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1997)¹ |
| CosIng : | cosmetic data |