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| IUPAC name : | 3-methylbutyl 3-oxobutanoate |
| InChI : | InChI=1/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3 |
| InChIKey : | XHRGPLDMNNGHCX-UHFFFAOYAJ |
| SMILES : | CC(C)CCOC(=O)CC(=O)C |
| cas number : | 2308-18-1 |
| (EINECS) number : | 218-991-5 |
| fema number : | 3551 |
| coe number : | 227 |
| jecfa number : | 598 |
| fl. number : | 09.401 |
| molar refractivity : | 45.50 ± 0.3 cm3 |
| parachor : | 417.3 ± 4.0 cm3 |
| index of refraction : | 1.424 ± 0.02 |
| surface tension : | 30.1 ± 3.0 dyne/cm |
| density : | 0.967 ± 0.06 g/cm3 |
| polarizability : | 18.04 ± 0.5 10-24cm3 |
| XlogP : | 2.10 |
| XlogP3 : | 1.60 |
| molecular weight : | 172.2215400 (IUPAC) |
| formula : | C9 H16 O3 |
| NMR Predictor : | Predict |
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| export tariff code : | 2918.99.2090 |
| fda reg : | 172.515 |
Suppliers :
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| Bedoukian Research : | ISOAMYL ACETOACETATE
≥98.0% (sum of isomers), Kosher Odor: sweet, ethereal, fruity, ripe banana |
| Inoue : | isoAMYL ACETOACETATE
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| Penta : | isoamyl acetoacetate
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organoleptics :
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| odor type : | ethereal |
| odor strength : | medium |
odor description : at 100.00 %. | ethereal sweet wine green fermented |
properties :
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| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.95600 to 0.96400 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.955 to 8.021
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| refractive index : | 1.42600 to 1.43000 @ 20.00 °C.
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| boiling point : | 89.00 to 91.00 °C. @ 6.00 mm Hg
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| boiling point : | 222.00 to 224.00 °C. @ 760.00 mm Hg
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| flash point : | 215.00 °F. TCC ( 101.67 °C. )
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| logP (o/w) : | 2.13 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/39 - Wear suitable clothing and eye/face protection.
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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 isoamyl acetoacetate usage levels up to : |
| | 6.0000 % in the fragrance concentrate.
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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 |
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| WGK Germany : | 1 |
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| | 3-methylbutyl 3-oxobutanoate
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| (EINECS) number : | 218-991-5 |
| chemidplus : | 002308181 |
| EPA Substance Registry Services : | 2308-18-1 |
references :
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| | 3-methylbutyl 3-oxobutanoate
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| fl. number : | 09.401 |
| jecfa number : | 598 |
| NIST Chemistry WebBook : | 3289577801 |
| pubchem : | 197564 |
other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |