| |
| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
| |
|
|
| IUPAC name : | (1-ethynylcyclohexyl) acetate |
| InChI : | InChI=1/C10H14O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h1H,4-8H2,2H3 |
| InChIKey : | YASSLXHVJQGNOK-UHFFFAOYAD |
| SMILES : | CC(=O)OC1(CCCCC1)C#C |
| cas number : | 5240-32-4 |
| (EINECS) number : | 226-040-0 |
| beilstein number : | 2045236 |
| molar refractivity : | 45.97 ± 0.4 cm3 |
| parachor : | 402.1 ± 6.0 cm3 |
| index of refraction : | 1.472 ± 0.03 |
| surface tension : | 36.1 ± 5.0 dyne/cm |
| density : | 1.01 ± 0.1 g/cm3 |
| polarizability : | 18.22 ± 0.5 10-24cm3 |
| XlogP : | 2.10 |
| XlogP3-AA : | 1.80 |
| molecular weight : | 166.2169600 (IUPAC) |
| formula : | C10 H14 O2 |
| BioActivity Analysis : | 84455 |
| NMR Predictor : | Predict |
|
|
| |
| |
| export tariff code : | 2915.39.9050 |
| fda reg : | unspecified |
Suppliers :
|
| Nanjing : | cyclohexanol,1-ethynyl-,acetate
|
organoleptics :
|
| odor type : | herbal |
| odor strength : | medium |
odor description :¹ at 100.00 %. | natural acorn dry oak leaves hay woody immortelle herbal |
| odor sample from : | International Flavors & Fragrances Inc. |
| substantivity : | 72 Hour(s) |
properties :
|
| appearence : | colorless clear liquid |
| assay : | 96.00 to 100.00 %
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.00100 to 1.00900 @ 25.00 °C.
|
| pounds per gallon - calc. : | 8.329 to 8.396
|
| specific gravity : | 1.00200 to 1.01000 @ 20.00 °C.
|
| pounds per gallon - calc. : | 8.347 to 8.414
|
| refractive index : | 1.46300 to 1.46800 @ 20.00 °C.
|
| flash point : | 179.00 °F. TCC ( 81.67 °C. )
|
| logP (o/w) : | 2.33 |
safety :
|
| Oral Toxicity(LD50) : |
| |
intravenous-Mouse 56.00 mg/kg U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05135
|
| Dermal Toxicity(LD50) : |
| |
Not determined
|
| Inhalation Toxicity(LC50) : |
| |
Not determined
|
| |
safety in use :
|
| |
| recommendation for acorn acetate usage levels up to : |
| | 10.0000 % in the fragrance concentrate.
|
| recommendation for acorn acetate usage levels up to : |
| | not for flavor use.
|
safety references :
|
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| |
| |
| |
| | (1-ethynylcyclohexyl) acetate
|
| (EINECS) number : | 226-040-0 |
| chemidplus : | 005240324 |
| EPA Substance Registry Services : | 5240-32-4 |
| dtp/nci : | 22257 |
references :
|
| | (1-ethynylcyclohexyl) acetate
|
| NIST Chemistry WebBook : | 4172680802 |
| pubchem : | 655913 |
other :
|
| reference : | Luebke, William tgsc, (1995)¹ |