| |
| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
| |
|
|
| IUPAC name : | methyl 3-hydroxyhexanoate |
| InChI : | InChI=1/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 |
| InChIKey : | ACCRBMDJCPPJDX-UHFFFAOYAC |
| SMILES : | CCCC(CC(=O)OC)O |
| cas number : | 21188-58-9 |
| (EINECS) number : | 244-261-0 |
| fema number : | 3508 |
| coe number : | 10812 |
| jecfa number : | 600 |
| fl. number : | 09.532 |
| molar refractivity : | 37.74 ± 0.3 cm3 |
| parachor : | 349.4 ± 4.0 cm3 |
| index of refraction : | 1.432 ± 0.02 |
| surface tension : | 33.3 ± 3.0 dyne/cm |
| density : | 1.005 ± 0.06 g/cm3 |
| polarizability : | 14.96 ± 0.5 10-24cm3 |
| XlogP : | 0.70 |
| molecular weight : | 146.1842600 |
| formula : | C7 H14 O3 |
| NMR Predictor : | Predict |
|
|
| |
| |
| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
|
| Fontarome : | METHYL 3 HYDROXY HEXANOATE
Odor: Powerful winey, ethereal, fruity |
| Givaudan : | Methyl 3-hydroxyhexanoate
≥98%, NI, Kosher Odor: Fruity, sweet, overripe pineapple, tropical nuances. |
| Inoue : | METHYL 3-HYDROXY HEXANOATE
|
| Penta : | methyl 3-hydroxyhexanoate
|
| Sigma-Aldrich-SAFC : | Methyl 3-hydroxyhexanoate
≥97%, Kosher, FG Odor: oily; fruity; wine-like; ethereal |
organoleptics :
|
| odor type : | fruity |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description : at 10.00 % in dipropylene glycol. | sweet woody ripe fruity pineapple juicy oily |
properties :
|
| appearence : | colorless to pale yellow clear liquid |
| assay : | 95.00 to 100.00 %
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.99400 to 1.01000 @ 25.00 °C.
|
| pounds per gallon - calc. : | 8.271 to 8.404
|
| refractive index : | 1.41000 to 1.44000 @ 20.00 °C.
|
| boiling point : | 220.00 to 221.00 °C. @ 760.00 mm Hg
|
| flash point : | 185.00 °F. TCC ( 85.00 °C. )
|
| logP (o/w) : | 0.51 |
safety :
|
| most important hazard(s) : | Xi - Irritant |
| |
R 38 - Irritating to skin. R 41 - Risk of serious damage to 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.
|
| Oral Toxicity(LD50) : |
| |
Not determined
|
| Dermal Toxicity(LD50) : |
| |
Not determined
|
| Inhalation Toxicity(LC50) : |
| |
Not determined
|
| |
safety in use :
|
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.85 (μg/capita/day) |
| |
| recommendation for pineapple hydroxyhexanoate usage levels up to : |
| | 4.0000 % in the fragrance concentrate.
|
| recommendation for pineapple hydroxyhexanoate usage levels up to : |
| | 5.0000 ppm in the flavor.
|
safety references :
|
| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| |
| WGK Germany : | 2 |
| |
| |
| |
| | methyl 3-hydroxyhexanoate
|
| (EINECS) number : | 244-261-0 |
| chemidplus : | 021188589 |
| EPA Substance Registry Services : | 21188-58-9 |
references :
|
| | methyl 3-hydroxyhexanoate
|
| fl. number : | 09.532 |
| jecfa number : | 600 |
| NIST Chemistry WebBook : | 4014394441 |
| pubchem : | 10513452 |
other :
|
| VCF-Online: | VCF Volatile Compounds in Food |