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| IUPAC name : | 2-methyl-3-sulfanylpentan-1-ol |
| InChI : | InChI=1/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 |
| InChIKey : | HABNNYNSJFKZFE-UHFFFAOYAQ |
| SMILES : | CCC(C(C)CO)S |
| cas number : | 227456-27-1 |
| fema number : | 3996 |
| jecfa number : | 1291 |
| fl. number : | 12.238 |
| molar refractivity : | 39.19 ± 0.3 cm3 |
| parachor : | 334.2 ± 4.0 cm3 |
| index of refraction : | 1.472 ± 0.02 |
| surface tension : | 32.5 ± 3.0 dyne/cm |
| density : | 0.959 ± 0.06 g/cm3 |
| polarizability : | 15.53 ± 0.5 10-24cm3 |
| XlogP : | 1.50 |
| molecular weight : | 134.2397600 (IUPAC) |
| formula : | C6 H14 O S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Need This Molecule?: | You can contact the Chemical Sources Association and ask the Sourceress. |
organoleptics :
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| 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 :
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| appearence : | colorless to yellow clear liquid |
| assay : | 99.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.98500 to 0.99500 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.196 to 8.279
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| refractive index : | 1.48000 to 1.49000 @ 20.00 °C.
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| boiling point : | 50.00 °C. @ 0.50 mm Hg
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| acid value : | 1.00 max. KOH/g
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| flash point : | 172.00 °F. TCC ( 77.78 °C. )
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| logP (o/w) : | 1.46 |
safety :
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| Oral Toxicity(LD50) : | |
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Not determined
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| Dermal Toxicity(LD50) : | |
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Not determined
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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 : | flavoring agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.85 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 0.70 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for 3-mercapto-2-methyl pentanol fragrance 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). |
| 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 : 20 |
| | average usual ppm | average maximum ppm |
| baked goods : | 0.00500 | 0.05000 |
| beverages(nonalcoholic) : | - | - |
| beverages(alcoholic) : | - | - |
| breakfast cereal : | 0.00300 | 0.03000 |
| cheese : | - | - |
| chewing gum : | - | - |
| condiments / relishes : | 0.00300 | 0.03000 |
| confectionery froastings : | - | - |
| egg products : | - | - |
| fats / oils : | 0.00500 | 0.05000 |
| fish products : | 0.00100 | 0.01000 |
| frozen dairy : | - | - |
| fruit ices : | - | - |
| gelatins / puddings : | - | - |
| granulated sugar : | - | - |
| gravies : | 0.00500 | 0.05000 |
| hard candy : | - | - |
| imitation dairy : | - | - |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | 0.00300 | 0.03000 |
| milk products : | - | - |
| nut products : | - | - |
| other grains : | 0.00100 | 0.01000 |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | 0.00100 | 0.01000 |
| reconstituted vegetables : | 0.00100 | 0.01000 |
| seasonings / flavors : | 0.03000 | 1.00000 |
| snack foods : | 0.00100 | 0.01000 |
| soft candy : | - | - |
| soups : | 0.00300 | 0.03000 |
| 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 |
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2-methyl-3-sulfanylpentan-1-ol |
| chemidplus : | 227456-27-1 |
| EPA Substance Registry Services : | 227456-27-1 |
references :
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| Leffingwell : | chirality |
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2-methyl-3-sulfanylpentan-1-ol |
| fl. number : | 12.238 |
| jecfa number : | 1291 |
| NIST Chemistry WebBook : | 1624033809 |
| pubchem : | 10547578 |
other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |