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| IUPAC name : | 4-mercapto-4-methylpentan-2-one |
| InChI : | InChI=1/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
| InChIKey : | QRNZMFDCKKEPSX-UHFFFAOYAK |
| SMILES : | CC(=O)CC(C)(C)S |
| (EINECS) number : | 243-386-8 |
| cas number : | 19872-52-7 |
| % from : | 1.00% |
| fema number : | 3997 |
| coe number : | 11500 |
| jecfa number : | 1293 |
| fl. number : | 12.169 |
| molar refractivity : | 37.73 ± 0.3 cm3 |
| parachor : | 322.8 ± 4.0 cm3 |
| index of refraction : | 1.456 ± 0.02 |
| surface tension : | 29.2 ± 3.0 dyne/cm |
| density : | 0.952 ± 0.06 g/cm3 |
| polarizability : | 14.96 ± 0.5 10-24cm3 |
| xlogp : | 1.40 |
| molecular weight : | 132.2238800 |
| formula : | C6 H12 O S |
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| IUPAC name : | propane-1,2-diol |
| InChI : | InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 |
| InChIKey : | DNIAPMSPPWPWGF-UHFFFAOYAE |
| SMILES : | CC(CO)O |
| (EINECS) number : | 200-338-0 |
| cas number : | 57-55-6 |
| % from : | 99.00% |
| beilstein number : | 1340498 |
| fema number : | 2940 |
| coe number : | 2065 |
| jecfa number : | 925 |
| molar refractivity : | 18.97 ± 0.3 cm3 |
| parachor : | 182.3 ± 4.0 cm3 |
| index of refraction : | 1.430 ± 0.02 |
| surface tension : | 38.0 ± 3.0 dyne/cm |
| density : | 1.036 ± 0.06 g/cm3 |
| polarizability : | 7.52 ± 0.5 10-24cm3 |
| xlogp : | -0.70 |
| molecular weight : | 76.0944200 |
| formula : | C3 H8 O2 |
| BioActivity Analysis : | 113462 |
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| fda reg : | unspecified |
h. number : | unspecified |
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| organoleptics : | |
| odor type : | sulfurous |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in propylene glycol. | sulfury meaty cat-urine blackcurrant |
| properties : | |
| appearence : | colorless clear liquid |
| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.03500 @ 20.00 °C.
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| refractive index : | 1.43700 @ 20.00 °C.
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| logp : | 1.23 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | > 212.00 °F. TCC ( > 100.00 °C. )
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| recommendation for 4-methyl 4-mercaptopentan-2-one 1% in pg usage levels up to : |
| | 0.0500 % 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 : 20. |
| 3997 | average usual ppm | average maximum ppm |
| baked goods : | 5.00000 | 10.00000 |
| beverages(nonalcoholic) : | 0.10000 | 1.00000 |
| beverages(alcoholic) : | 0.50000 | 5.00000 |
| breakfast cereal : | 0.10000 | 0.50000 |
| cheese : | - | - |
| chewing gum : | 10.00000 | 30.00000 |
| condiments / relishes : | - | - |
| confectionery froastings : | 0.50000 | 5.00000 |
| egg products : | - | - |
| fats / oils : | - | - |
| fish products : | - | - |
| frozen dairy : | 2.00000 | 20.00000 |
| fruit ices : | 1.00000 | 10.00000 |
| gelatins / puddings : | 0.50000 | 5.00000 |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | 5.00000 | 25.00000 |
| imitation dairy : | - | - |
| instant coffee / tea : | 0.20000 | 2.00000 |
| jams / jellies : | 1.00000 | 5.00000 |
| meat products : | - | - |
| milk products : | 0.10000 | 1.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | - | - |
| snack foods : | - | - |
| soft candy : | 1.00000 | 5.00000 |
| soups : | - | - |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
| safety links : | |
| (EINECS) number : | 243-386-8 |
| chemidplus : | 019872527 |
| epa-srs : | 19872-52-7 |
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| (EINECS) number : | 200-338-0 |
| rtecs : | TY2000000 for 57-55-6 |
| chemidplus : | 000057556 |
| epa-srs : | 57-55-6 |
| dtp/nci : | 69860 |
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| other : | |
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| references : | |
| jecfa number : | 1293 |
| fl. number : | 12.169 |
| pubchem : | 019872527 |
| NIST Chemistry WebBook : | 2634145480 |
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| jecfa number : | 925 |
| pubchem : | 148831 |
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