| |
| Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here. |
| |
|
|
| IUPAC name : | 5-methylhex-3-en-2-one |
| InChI : | InChI=1/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3 |
| InChIKey : | IYMKNYVCXUEFJE-UHFFFAOYAW |
| SMILES : | CC(C)C=CC(=O)C |
| cas number : | 5166-53-0 |
| (EINECS) number : | 225-950-5 |
| beilstein number : | 1720101 |
| fema number : | 3409 |
| coe number : | 11149 |
| jecfa number : | 1132 |
| fl. number : | 07.106 |
| molar refractivity : | 34.52 ± 0.3 cm3 |
| parachor : | 300.3 ± 4.0 cm3 |
| index of refraction : | 1.424 ± 0.02 |
| surface tension : | 24.3 ± 3.0 dyne/cm |
| density : | 0.829 ± 0.06 g/cm3 |
| polarizability : | 13.68 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 112.1695800 (IUPAC) |
| formula : | C7 H12 O |
| pherobase : | view |
| NMR Predictor : | Predict |
|
|
| |
|
| IUPAC name : | (E)-5-methylhex-3-en-2-one |
| InChI : | InChI=1/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+ |
| InChIKey : | IYMKNYVCXUEFJE-SNAWJCMRBY |
| SMILES : | CC(C)\C=C\C(=O)C |
| cas number : | 1821-29-0 |
| molar refractivity : | 34.52 ± 0.3 cm3 |
| parachor : | 300.3 ± 4.0 cm3 |
| index of refraction : | 1.424 ± 0.02 |
| surface tension : | 24.3 ± 3.0 dyne/cm |
| density : | 0.829 ± 0.06 g/cm3 |
| polarizability : | 13.68 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 112.1695800 (IUPAC) |
| formula : | C7 H12 O |
| NMR Predictor : | Predict |
|
|
| |
|
| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
|
| Penta : | 5-methyl-3-hexen-2-one
|
organoleptics :
|
| odor type : | fruity |
| odor strength : | medium |
odor description: at 100.00 %. | sweet berry cheese |
properties :
|
| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 %
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.83600 to 0.84600 @ 25.00 °C.
|
| pounds per gallon - calc. : | 6.956 to 7.040
|
| refractive index : | 1.44500 to 1.44500 @ 20.00 °C.
|
| boiling point : | 77.00 °C. @ 50.00 mm Hg
|
| flash point : | 110.00 °F. TCC ( 43.33 °C. )
|
| logP (o/w) : | 1.44 |
safety :
|
| most important hazard(s) : | Xn - Harmful. |
| |
R 10 - Flammable. R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 20/21 - When using do not eat, drink or smoke. S 23 - Do not breath vapour. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 45 - In case of accident or if you feel unwell seek medical advice immediately.
|
| Oral Toxicity(LD50) : |
| |
Oral-Rat 1680.00 ul/kg
|
| Dermal Toxicity(LD50) : |
| |
Skin-Rabbit 450.00 ul/kg
|
| Inhalation Toxicity(LC50) : |
| |
Not determined
|
| |
safety in use :
|
| |
| recommendation for filbert hexenone fragrance usage levels up to : |
| | 1.0000 % in the fragrance concentrate.
|
| recommendation for filbert hexenone flavor usage levels up to : |
| | 5.0000 ppm in the flavor.
|
safety references :
|
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 1992 |
| |
| WGK Germany : | 3 |
| |
| |
| |
| | 5-methylhex-3-en-2-one |
| (EINECS) number : | 225-950-5 |
| chemidplus : | 005166530 |
| EPA Substance Registry Services : | 5166-53-0 |
| |
| |
| | (E)-5-methylhex-3-en-2-one |
| chemidplus : | 001821290 |
| EPA Substance Registry Services : | 1821-29-0 |
references :
|
| | 5-methylhex-3-en-2-one |
| fl. number : | 07.106 |
| jecfa number : | 1132 |
| NIST Chemistry WebBook : | 1554472697 |
| pubchem : | 164014 |
| | (E)-5-methylhex-3-en-2-one |
| NIST Chemistry WebBook : | 3207592968 |
| pubchem : | 3728475 |
other :
|
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |