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| IUPAC name : | 3-methylbut-2-enyl benzoate |
| InChI : | InChI=1/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3 |
| InChIKey : | INVWRXWYYVMFQC-UHFFFAOYAD |
| SMILES : | CC(=CCOC(=O)C1=CC=CC=C1)C |
| (EINECS) number : | 225-998-7 |
| cas number : | 5205-11-8 |
| beilstein number : | 2046710 |
| fema number : | 4203 |
| fl. number : | 09.693 |
| molar refractivity : | 56.45 ± 0.3 cm3 |
| parachor : | 454.6 ± 4.0 cm3 |
| index of refraction : | 1.516 ± 0.02 |
| surface tension : | 35.1 ± 3.0 dyne/cm |
| density : | 1.018 ± 0.06 g/cm3 |
| polarizability : | 22.38 ± 0.5 10-24cm3 |
| xlogp : | 3.20 |
| molecular weight : | 190.2383600 |
| formula : | C12 H14 O2 |
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| fda reg : | unspecified |
h. number : | 2916.31.0000 |
| organoleptics : | |
| odor type : | balsamic |
| odor strength : | medium |
odor description :
at 100.00 %. | balsam fruity chocolate ylang |
| substantivity : | 96 Hour(s) |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 98.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.01600 - 1.02500 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.454 to 8.529
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| specific gravity : | 1.02000 - 1.02800 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.497 to 8.564
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| refractive index : | 1.51400 - 1.52100 @ 20.00 °C.
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| boiling point : | 110.00 °C. @ 2.00 mm Hg
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| boiling point : | 280.00 - 281.00 °C. @ 760.00 mm Hg
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| logp : | 4.10 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Oral-Rat 4700.00 mg/kg
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| Dermal Toxicity(LD50) : |
Skin-Rabbit >5.00 gm/kg
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| flash point ( Deg. F. ) : | 210.00 °F. TCC ( 98.89 °C. )
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| recommendation for prenyl benzoate usage levels up to : |
| | 15.0000 % 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). |
| publication number : 22. |
| 4203 | 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 links : | |
| (EINECS) number : | 225-998-7 |
| chemidplus : | 005205118 |
| epa-srs : | 5205-11-8 |
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| other : | |
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| references : | |
| fl. number : | 09.693 |
| pubchem : | 164037 |
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