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| IUPAC name : | 3-methylbut-2-enyl acetate |
| InChI : | InChI=1/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 |
| InChIKey : | XXIKYCPRDXIMQM-UHFFFAOYAR |
| SMILES : | CC(=CCOC(=O)C)C |
| cas number : | 1191-16-8 |
| (EINECS) number : | 214-730-4 |
| beilstein number : | 1746265 |
| fema number : | 4202 |
| coe number : | 11796 |
| jecfa number : | 1827 |
| fl. number : | 09.692 |
| molar refractivity : | 36.15 ± 0.3 cm3 |
| parachor : | 318.7 ± 4.0 cm3 |
| index of refraction : | 1.426 ± 0.02 |
| surface tension : | 26.1 ± 3.0 dyne/cm |
| density : | 0.909 ± 0.06 g/cm3 |
| polarizability : | 14.33 ± 0.5 10-24cm3 |
| XlogP : | 1.40 |
| molecular weight : | 128.1689800 (IUPAC) |
| formula : | C7 H12 O2 |
| pherobase floral: | view |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.39.9500 |
| fda reg : | unspecified |
Suppliers :
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| Bedoukian Research : | PRENYL ACETATE
≥98.0%, Kosher Odor: A fruity mango odor with apple, pear banana nuances Very useful for artificial Lavandin, Lavender and Bergamot Oils. Flavor: fruity Can be used as a solid middle note for fruity flavors especially mango. |
| Berje : | Prenyl Acetate
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| Citrus and Allied Essences : | Prenyl Acetate
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| Grau Aromatics : | VERTENOL-ACETATE (PRENYL-ACETATE)
NI, Kosher |
| IFF : | Prenyl Acetate
Odor: Fruity, Pear, Green Fruity, floral, pear. Not as pungent as amyl acetate but relatively longer lasting. Fresh, green nuances. |
| Inoue : | PRENYL ACETATE
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| John D. Walsh : | Prenyl Acetate
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| Moellhausen : | prenyl acetate
98% min. nature identical kosher Odor: natural, fresh, fruity, green apple, banana and pear note, volatile, reminiscent of ylang top Flavor: natural green apple, banana |
| Penta : | prenyl acetate
|
| SAFC Global® : | Prenyl acetate
≥98%, Kosher Odor: apple; lavender; green |
| Symrise : | Prenyl acetate
Odor: fruity, fresh Flavor: powerful, fruity and sweet |
| Vigon : | Prenyl Acetate
Odor: Fruity, fresh |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium , recommend smelling in a 1.00 % solution or less |
odor description: at 1.00 % in propylene glycol. | sweet fresh banana fruity jasmin ripe heliotrope balsam Luebke, William tgsc, (2006) |
| odor sample from : | Sigma-Aldrich Inc. |
taste description: at 30.00 ppm in water. | sweet banana fruity ripe floral green Luebke, William tgsc, (2006) |
| substantivity : | < 1 hour(s) at 100.00 % |
properties :
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| appearence : | colorless clear liquid |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.91400 to 0.92200 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.605 to 7.672
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| specific gravity : | 0.91500 to 0.92300 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.623 to 7.689
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| refractive index : | 1.42500 to 1.43100 @ 20.00 °C.
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| boiling point : | 151.00 to 152.00 °C. @ 752.00 mm Hg
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| boiling point : | 148.00 to 149.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 1.90000 mm/Hg @ 20.00 °C. |
| flash point : | 121.00 °F. TCC ( 49.44 °C. )
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| logP (o/w) : | 2.07 |
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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Oral-Rat 2900.00 mg/kg National Technical Information Service. Vol. OTS0571762
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit >5000.00 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 817, 1982.
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 20.00 (μg/capita/day) |
| |
| recommendation for prenyl acetate fragrance usage levels up to : |
| | 10.0000 % 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 : 22 |
| | 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 | 6.00000 |
| 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 |
| WISER : | UN 1993 |
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| WGK Germany : | 2 |
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| | 3-methylbut-2-enyl acetate |
| (EINECS) number : | 214-730-4 |
| RTECS : | EM9473700 for cas# 1191-16-8 |
| chemidplus : | 001191168 |
| EPA Substance Registry Services : | 1191-16-8 |
references :
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| | 3-methylbut-2-enyl acetate |
| fl. number : | 09.692 |
| jecfa number : | 1827 |
| NIST Chemistry WebBook : | 3974971294 |
| pubchem : | 157763 |
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 |
| RIFM : | listed |
| FMA : | listed |
| FDA Everything Added to Food in the United States (EAFUS) | View |