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| IUPAC name : | 3-methylbut-3-enyl acetate |
| InChI : | InChI=1/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3 |
| InChIKey : | OCUAPVNNQFAQSM-UHFFFAOYAM |
| SMILES : | CC(=C)CCOC(=O)C |
| cas number : | 5205-07-2 |
| (EINECS) number : | 225-996-6 |
| fema number : | 3991 |
| coe number : | 9655 |
| jecfa number : | 1269 |
| fl. number : | 09.655 |
| molar refractivity : | 35.82 ± 0.3 cm3 |
| parachor : | 320.5 ± 4.0 cm3 |
| index of refraction : | 1.416 ± 0.02 |
| surface tension : | 25.6 ± 3.0 dyne/cm |
| density : | 0.899 ± 0.06 g/cm3 |
| polarizability : | 14.20 ± 0.5 10-24cm3 |
| XlogP : | 1.30 |
| molecular weight : | 128.1689800 (IUPAC) |
| formula : | C7 H12 O2 |
| pherobase floral: | view |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Penta : | 3-Methyl-3-butenyl acetate
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| Sigma-Aldrich-Aldrich : | 3-Methyl-3-buten-1-yl acetate
If you get a cover box over Sigma-aldrich web page, click here to set your country of origin. |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium |
odor description: at 100.00 %. | 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 : | 0.90400 to 0.91400 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.522 to 7.605
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| refractive index : | 1.41800 to 1.42600 @ 20.00 °C.
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| boiling point : | 151.00 to 152.00 °C. @ 760.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| vapor pressure : | 4.46000 mm/Hg @ 25.00 °C. |
| flash point : | 134.00 °F. TCC ( 56.67 °C. )
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| logP (o/w) : | 1.91 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 10 - Flammable. R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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.
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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) : | 7.30 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 11.00 (μg/capita/day) |
| Category : | flavor and fragrance agents |
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| recommendation for isoprenyl acetate fragrance usage levels up to : |
| | 1.0000 % in the fragrance concentrate.
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| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). |
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link. |
| publication number : 20 |
| | average usual ppm | average maximum ppm |
| baked goods : | 10.00000 | 100.00000 |
| beverages(nonalcoholic) : | 0.30000 | 3.00000 |
| beverages(alcoholic) : | 1.50000 | 15.00000 |
| breakfast cereal : | 0.30000 | 1.50000 |
| cheese : | - | - |
| chewing gum : | 15.00000 | 100.00000 |
| condiments / relishes : | - | - |
| confectionery froastings : | 1.50000 | 10.00000 |
| egg products : | 1.50000 | 10.00000 |
| fats / oils : | 1.50000 | 10.00000 |
| fish products : | - | - |
| frozen dairy : | 6.00000 | 60.00000 |
| fruit ices : | 3.00000 | 30.00000 |
| gelatins / puddings : | 3.00000 | 30.00000 |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | 5.00000 | 50.00000 |
| imitation dairy : | - | - |
| instant coffee / tea : | 0.60000 | 6.00000 |
| jams / jellies : | 3.00000 | 30.00000 |
| meat products : | - | - |
| milk products : | 0.60000 | 60.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 1.50000 | 15.00000 |
| snack foods : | - | - |
| soft candy : | 3.00000 | 30.00000 |
| soups : | - | - |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
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 : | 2 |
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| | 3-methylbut-3-enyl acetate |
| (EINECS) number : | 225-996-6 |
| chemidplus : | 005205072 |
| EPA Substance Registry Services : | 5205-07-2 |
references :
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| | 3-methylbut-3-enyl acetate |
| fl. number : | 09.655 |
| jecfa number : | 1269 |
| NIST Chemistry WebBook : | 1103772710 |
| pubchem : | 655890 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |