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| IUPAC name : | 2-butyl-4,4,6-trimethyl-1,3-dioxane |
| InChI : | InChI=1/C11H22O2/c1-5-6-7-10-12-9(2)8-11(3,4)13-10/h9-10H,5-8H2,1-4H3 |
| InChIKey : | QUBNQDBPPTZYJL-UHFFFAOYAN |
| SMILES : | CCCCC1OC(CC(O1)(C)C)C |
| cas number : | 54546-26-8 |
| (EINECS) number : | 259-210-8 |
| molar refractivity : | 54.27 ± 0.3 cm3 |
| parachor : | 495.4 ± 4.0 cm3 |
| index of refraction : | 1.413 ± 0.02 |
| surface tension : | 26.9 ± 3.0 dyne/cm |
| density : | 0.856 ± 0.06 g/cm3 |
| polarizability : | 21.51 ± 0.5 10-24cm3 |
| XlogP : | 3.40 |
| molecular weight : | 186.2911800 (IUPAC) |
| formula : | C11 H22 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Givaudan : | Herboxane
Odor: Fresh, Aromatic, Green |
| John D. Walsh : | Herboxane
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| Penta : | valeraldehyde hexylene glycol acetal
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| Vigon : | HERBOXANE
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organoleptics :
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| odor type : | herbal |
| odor strength : | medium |
odor description :¹ at 100.00 %. | herbal spice chamomile green basil |
| odor sample from : | Naarden International |
properties :
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| appearence : | colorless clear liquid |
| assay : | 96.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.88600 to 8.90000 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.381 to 74.143
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| refractive index : | 1.42700 to 1.43100 @ 20.00 °C.
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| boiling point : | 206.00 to 207.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 0.33000 mm/Hg @ 25.00 °C. |
| flash point : | 166.00 °F. TCC ( 74.44 °C. )
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| logP (o/w) : | 3.17 |
safety :
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| most important hazard(s) : | None - None found. |
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S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes.
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| Oral Toxicity(LD50) : |
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Oral-Rat >5000.00 mg/kg Food and Chemical Toxicology. Vol. 30, Pg. 15S, 1992.
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg Food and Chemical Toxicology. Vol. 30, Pg. 15S, 1992.
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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 herbal acetal usage levels up to : |
| | 30.0000 % in the fragrance concentrate.
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| recommendation for herbal acetal 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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| | 2-butyl-4,4,6-trimethyl-1,3-dioxane
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| (EINECS) number : | 259-210-8 |
| chemidplus : | 054546268 |
| EPA Substance Registry Services : | 54546-26-8 |
references :
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| | 2-butyl-4,4,6-trimethyl-1,3-dioxane
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| NIST Chemistry WebBook : | 54546268 |
| pubchem : | 671680 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1985)¹ |
| CosIng : | cosmetic data |