| |
| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
| |
|
|
| IUPAC name : | benzyl 3-oxobutanoate |
| InChI : | InChI=1/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey : | WOFAGNLBCJWEOE-UHFFFAOYAQ |
| SMILES : | CC(=O)CC(=O)OCC1=CC=CC=C1 |
| cas number : | 5396-89-4 |
| (EINECS) number : | 226-416-4 |
| beilstein number : | 2049615 |
| fema number : | 2136 |
| coe number : | 244 |
| jecfa number : | 848 |
| fl. number : | 09.406 |
| molar refractivity : | 51.50 ± 0.3 cm3 |
| parachor : | 433.0 ± 4.0 cm3 |
| index of refraction : | 1.509 ± 0.02 |
| surface tension : | 39.8 ± 3.0 dyne/cm |
| density : | 1.115 ± 0.06 g/cm3 |
| polarizability : | 20.41 ± 0.5 10-24cm3 |
| XlogP : | 2.00 |
| XlogP3 : | 1.80 |
| molecular weight : | 192.2111800 (IUPAC) |
| formula : | C11 H12 O3 |
| BioActivity Analysis : | 70688 |
| NMR Predictor : | Predict |
|
|
| |
| |
| export tariff code : | 2915.39.9050 |
| fda reg : | 172.515 |
Suppliers :
|
| Inoue : | BENZYL ACETOACETATE
|
| Nanjing : | Acetoacetic acid benzyl ester
|
| Penta : | benzyl acetoacetate
|
| Sigma-Aldrich-SAFC : | Benzyl acetoacetate
≥97% Odor: floral; fruity; sweet. |
| TCI AMERICA : | Benzyl Acetoacetate
>95.0%(GC) |
organoleptics :
|
| odor type : | floral |
| odor strength : | medium |
odor description : at 100.00 %. | sweet benzyl propionate and acetate floral fruity |
| substantivity : | 24 Hour(s) |
properties :
|
| appearence : | colorless clear oily liquid |
| assay : | 98.00 to 100.00 %
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.11200 to 1.12000 @ 25.00 °C.
|
| pounds per gallon - calc. : | 9.253 to 9.320
|
| refractive index : | 1.49800 to 1.52000 @ 20.00 °C.
|
| melting point : | 162.00 to 164.00 °C. @ 16.00 mm Hg
|
| boiling point : | 156.00 to 159.00 °C. @ 10.00 mm Hg
|
| boiling point : | 249.00 °C. @ 760.00 mm Hg
|
| acid value : | 3.00 max. KOH/g
|
| flash point : | > 230.00 °F. TCC ( > 110.00 °C. )
|
| logP (o/w) : | 2.03 |
safety :
|
| 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) : | 0.24 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 0.07 (μg/capita/day) |
| Structure Class : | I |
| |
| recommendation for benzyl acetoacetate usage levels up to : |
| | 10.0000 % in the fragrance concentrate.
|
| recommendation for benzyl acetoacetate usage levels up to : |
| | 50.0000 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 : | 1 |
| |
| |
| |
| | benzyl 3-oxobutanoate
|
| (EINECS) number : | 226-416-4 |
| chemidplus : | 005396894 |
| EPA Substance Registry Services : | 5396-89-4 |
| dtp/nci : | 4391 |
references :
|
| | benzyl 3-oxobutanoate
|
| fl. number : | 09.406 |
| jecfa number : | 848 |
| NIST Chemistry WebBook : | 2744353135 |
| pubchem : | 204048 |
Cosmetics :
|
| Cosmetic uses : |
perfuming agents
|
other :
|
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |