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| IUPAC name : | 2-methylpropyl 3-oxobutanoate |
| InChI : | InChI=1/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3 |
| InChIKey : | ZYXNLVMBIHVDRH-UHFFFAOYAY |
| SMILES : | O=C(C)CC(=O)OCC(C)C |
| cas number : | 7779-75-1 |
| (EINECS) number : | 231-937-5 |
| beilstein number : | 1761405 |
| fema number : | 2177 |
| coe number : | 242 |
| jecfa number : | 597 |
| fl. number : | 09.404 |
| molar refractivity : | 40.87 ± 0.3 cm3 |
| parachor : | 377.6 ± 4.0 cm3 |
| index of refraction : | 1.419 ± 0.02 |
| surface tension : | 29.8 ± 3.0 dyne/cm |
| density : | 0.979 ± 0.06 g/cm3 |
| polarizability : | 13.20 ± 0.5 10-24cm3 |
| XlogP : | 1.59 |
| XlogP3 : | 1.20 |
| molecular weight : | 158.1949600 (IUPAC) |
| formula : | C8 H14 O3 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.39.9050 |
| fda reg : | 172.515 |
Suppliers :
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| Nanjing : | isobutyl acetoacetate
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| Penta : | isobutyl acetoacetate
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| Sigma-Aldrich-Aldrich : | Isobutyl acetoacetate
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| TCI AMERICA : | isobutyl acetoacetate
>98.0%(GC) |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium ,
recommend smelling in a 10.00 % solution or less |
odor description :
at 10.00 % in dipropylene glycol. | sweet wine brandy fruity |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.97000 to 0.97100 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.071 to 8.080
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| refractive index : | 1.42200 to 1.43200 @ 20.00 °C.
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| boiling point : | 196.00 °C. @ 760.00 mm Hg
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| boiling point : | 84.50 °C. @ 11.00 mm Hg
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| flash point : | 173.00 °F. TCC ( 78.33 °C. )
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| logP (o/w) : | 1.60 |
safety :
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| Oral Toxicity(LD50) : |
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Not determined
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| Dermal Toxicity(LD50) : |
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Not determined
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | ND (μg/capita/day) |
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| recommendation for isobutyl acetoacetate usage levels up to : |
| | 3.0000 % in the fragrance concentrate.
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| recommendation for isobutyl acetoacetate usage levels up to : |
| | 25.0000 ppm in the flavor.
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safety references :
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| 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 |
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| WGK Germany : | 3 |
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| | 2-methylpropyl 3-oxobutanoate
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| (EINECS) number : | 231-937-5 |
| chemidplus : | 007779751 |
| EPA Substance Registry Services : | 7779-75-1 |
references :
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| | 2-methylpropyl 3-oxobutanoate
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| fl. number : | 09.404 |
| jecfa number : | 597 |
| NIST Chemistry WebBook : | 7779751 |
| pubchem : | 204213 |
other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |