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| IUPAC name : | 2-methyl-3-sulfanylpentanal |
| InChI : | InChI=1/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 |
| InChIKey : | FSAGSGCELJTQFN-UHFFFAOYAF |
| SMILES : | CCC(C(C)C=O)S |
| cas number : | 227456-28-2 |
| fema number : | 3994 |
| jecfa number : | 1292 |
| fl. number : | 12.239 |
| molar refractivity : | 37.84 ± 0.3 cm3 |
| parachor : | 326.3 ± 4.0 cm3 |
| index of refraction : | 1.454 ± 0.02 |
| surface tension : | 29.7 ± 3.0 dyne/cm |
| density : | 0.946 ± 0.06 g/cm3 |
| polarizability : | 15.00 ± 0.5 10-24cm3 |
| xlogp : | 1.80 |
| molecular weight : | 132.2238800 |
| formula : | C6 H12 O S |
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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 onion |
| properties : | |
| appearence : | colorless to yellow clear viscous liquid |
| assay : | 96.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.09500 - 1.10300 @ 25.00 °C.
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| pounds per gallon - calc. : | 9.111 to 9.178
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| refractive index : | 1.52300 - 1.52900 @ 20.00 °C.
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| boiling point : | 98.00 - 100.00 °C. @ 10.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| logp : | 1.76 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 143.00 °F. TCC ( 61.67 °C. )
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| recommendation for 3-mercapto-2-methyl pentanal usage levels up to : |
| | not for fragrance use.
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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. |
| 3994 | average usual ppm | average maximum ppm |
| baked goods : | 0.05000 | 0.50000 |
| beverages(nonalcoholic) : | - | - |
| beverages(alcoholic) : | - | - |
| breakfast cereal : | 0.03000 | 3.00000 |
| cheese : | - | - |
| chewing gum : | - | - |
| condiments / relishes : | 0.03000 | 0.30000 |
| confectionery froastings : | - | - |
| egg products : | - | - |
| fats / oils : | 0.05000 | 0.50000 |
| fish products : | 0.01000 | 0.10000 |
| frozen dairy : | - | - |
| fruit ices : | - | - |
| gelatins / puddings : | - | - |
| granulated sugar : | - | - |
| gravies : | 0.05000 | 0.50000 |
| hard candy : | - | - |
| imitation dairy : | - | - |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | 0.03000 | 0.30000 |
| milk products : | - | - |
| nut products : | - | - |
| other grains : | 0.01000 | 0.10000 |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | 0.01000 | 0.10000 |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 0.03000 | 1.00000 |
| snack foods : | 0.01000 | 0.10000 |
| soft candy : | - | - |
| soups : | 0.03000 | 0.30000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
| safety links : | |
| chemidplus : | 227456-28-2 |
| epa-srs : | 227456-28-2 |
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| other : | |
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| references : | |
| jecfa number : | 1292 |
| fl. number : | 12.239 |
| pubchem : | 10544245 |
| NIST Chemistry WebBook : | 1220452109 |
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