| |
| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
| |
|
|
| IUPAC name : | prop-2-enyl 3-methylbutanoate |
| InChI : | InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3 |
| InChIKey : | HOMAGVUCNZNWBC-UHFFFAOYAF |
| SMILES : | CC(C)CC(=O)OCC=C |
| cas number : | 2835-39-4 |
| (EINECS) number : | 220-609-7 |
| beilstein number : | 1750520 |
| fema number : | 2045 |
| coe number : | 2098 |
| jecfa number : | 7 |
| fl. number : | 09.489 |
| molar refractivity : | 40.57 ± 0.3 cm3 |
| parachor : | 361.5 ± 4.0 cm3 |
| index of refraction : | 1.422 ± 0.02 |
| surface tension : | 26.3 ± 3.0 dyne/cm |
| density : | 0.891 ± 0.06 g/cm3 |
| polarizability : | 16.08 ± 0.5 10-24cm3 |
| XlogP : | 2.20 |
| XlogP3-AA : | 2.00 |
| molecular weight : | 142.1955600 (IUPAC) |
| formula : | C8 H14 O2 |
| BioActivity Analysis : | 48413175 |
| NMR Predictor : | Predict |
|
|
| |
| |
| export tariff code : | 2915.60.0000 |
| fda reg : | 172.515 |
Suppliers :
|
| Inoue : | ALLYL ISOVALERATE
|
| Nanjing : | allyl isovalerate
|
| Penta : | allyl isovalerate
|
| Pfaltz & Bauer : | Allyl Isovalerate ~
|
| Sigma-Aldrich-SAFC : | Allyl isovalerate
≥98%, FCC, Kosher Odor: apple; cherry; wine-like; fruity |
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 pungent fruity banana apple pineapple cherry |
properties :
|
| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 to 100.00 %
|
| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.87900 to 0.88400 @ 25.00 °C.
|
| pounds per gallon - calc. : | 7.314 to 7.356
|
| refractive index : | 1.41300 to 1.41800 @ 20.00 °C.
|
| boiling point : | 161.00 °C. @ 760.00 mm Hg
|
| acid value : | 1.00 max. KOH/g
|
| flash point : | 142.00 °F. TCC ( 61.11 °C. )
|
| logP (o/w) : | 2.40 |
safety :
|
| most important hazard(s) : | Xn - Harmful. |
| |
R 21/22 - Harmful in contact with skin and if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. 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.
|
| Human experience : | 1 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
| |
Oral-Rat 230.00 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 703, 1979.
Oral-Mouse 500.00 mg/kg National Toxicology Program Technical Report Series.
|
| Dermal Toxicity(LD50) : |
| |
Skin-Rabbit 560.00 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 703, 1979.
|
| Inhalation Toxicity(LC50) : |
| |
Not determined
|
| |
safety in use :
|
| |
| IFRA purity specification : | < 0.1% free allyl alcohol |
| recommendation for allyl isovalerate usage levels up to : |
| | 3.0000 % in the fragrance concentrate.
|
| recommendation for allyl isovalerate usage levels up to : |
| | 50.0000 ppm in the flavor.
|
safety references :
|
| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| IFRA : | IFRA - ( Found under : Allyl esters ) |
| Chemical Carcinogenesis Research Information System : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Carcinogenic Potency Database : | Search |
| EPA GENetic TOXicology : | Search |
| Env. Mutagen Info. Center : | Search |
| National Toxicology Program : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
| WISER : | UN 1992 |
| |
| WGK Germany : | 3 |
| |
| |
| |
| | prop-2-enyl 3-methylbutanoate
|
| (EINECS) number : | 220-609-7 |
| RTECS : | NY1412000 for 2835-39-4 |
| chemidplus : | 002835394 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 2835-39-4 |
| dtp/nci : | 18606 |
references :
|
| | prop-2-enyl 3-methylbutanoate
|
| fl. number : | 09.489 |
| jecfa number : | 7 |
| NIST Chemistry WebBook : | 1631927940 |
| pubchem : | 160942 |
Cosmetics :
|
| Cosmetic uses : |
perfuming agents
|
other :
|
| CosIng : | cosmetic data |
| FDA Everything Added to Food in the United States (EAFUS) | View |