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| IUPAC name : | isobutyl 3-methylsulfanylbutanoate |
| InChI : | InChI=1/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 |
| InChIKey : | RRGSLXQIRFOAEM-UHFFFAOYAP |
| SMILES : | O=C(OCC(C)C)CC(C)SC |
| cas number : | 127931-21-9 |
| fema number : | 4150 |
| jecfa number : | 1677 |
| fl. number : | 12.214 |
| molar refractivity : | 53.43 ± 0.3 cm3 |
| parachor : | 460.3 ± 4.0 cm3 |
| index of refraction : | 1.459 ± 0.02 |
| surface tension : | 30.8 ± 3.0 dyne/cm |
| density : | 0.974 ± 0.06 g/cm3 |
| polarizability : | 21.18 ± 0.5 10-24cm3 |
| molecular weight : | 190.3030200 |
| formula : | C9 H18 O2 S |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in propylene glycol. | dry strawberry sweet |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 99.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.96200 - 0.97100 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.014 to 8.089
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| refractive index : | 1.45100 - 1.46000 @ 20.00 °C.
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| boiling point : | 92.00 - 98.00 °C. @ 760.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| logp : | 2.80 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 190.00 °F. TCC ( 87.78 °C. )
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| recommendation for isobutyl-3-(methyl thio) butyrate usage levels up to : |
| | 0.5000 % 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. |
| 4150 | average usual ppm | average maximum ppm |
| baked goods : | 0.02000 | 2.00000 |
| beverages(nonalcoholic) : | 0.02000 | 1.00000 |
| beverages(alcoholic) : | 0.02000 | 1.00000 |
| breakfast cereal : | - | - |
| cheese : | - | - |
| chewing gum : | 0.02000 | 1.00000 |
| condiments / relishes : | - | - |
| confectionery froastings : | 0.02000 | 1.00000 |
| egg products : | - | - |
| fats / oils : | - | - |
| fish products : | - | - |
| frozen dairy : | 0.02000 | 1.00000 |
| fruit ices : | 0.02000 | 1.00000 |
| gelatins / puddings : | 0.02000 | 1.00000 |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | 0.02000 | 1.00000 |
| imitation dairy : | 0.02000 | 1.00000 |
| instant coffee / tea : | - | - |
| jams / jellies : | 0.02000 | 1.00000 |
| meat products : | - | - |
| milk products : | 0.02000 | 1.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | 0.02000 | 1.00000 |
| processed vegetables : | 0.02000 | 1.00000 |
| reconstituted vegetables : | 0.02000 | 1.00000 |
| seasonings / flavors : | 0.02000 | 1.00000 |
| snack foods : | - | - |
| soft candy : | 0.02000 | 1.00000 |
| soups : | - | - |
| sugar substitutes : | 0.02000 | 1.00000 |
| sweet sauces : | - | - |
| safety links : | |
| chemidplus : | 127931-21-9 |
| epa-srs : | 127931-21-9 |
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| other : | |
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| references : | |
| jecfa number : | 1677 |
| fl. number : | 12.214 |
| pubchem : | 127931-21-9 |
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