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| IUPAC name : | S-prop-2-en-1-yl butanethioate |
| InChI : | InChI=1/C7H12OS/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3 |
| InChIKey : | MEMKOMIVTLMKLO-UHFFFAOYAV |
| SMILES : | CCCC(=O)SC\C=C |
| cas number : | 156420-69-8 |
| fema number : | 4076 |
| jecfa number : | 1681 |
| fl. number : | 12.275 |
| molar refractivity : | 42.23 ± 0.3 cm3 |
| parachor : | 355.3 ± 4.0 cm3 |
| index of refraction : | 1.474 ± 0.02 |
| surface tension : | 31.2 ± 3.0 dyne/cm |
| density : | 0.959 ± 0.06 g/cm3 |
| polarizability : | 16.74 ± 0.5 10-24cm3 |
| XlogP : | 2.60 |
| molecular weight : | 172.2877400 (IUPAC) |
| formula : | C9 H16 O S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Nanjing : | allyl thiohexanoate
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organoleptics :
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| odor strength : | high ,
recommend smelling in a 0.01 % solution or less |
odor description :
at 0.01 % in propylene glycol. | fruity sulfurous |
properties :
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| appearence : | colorless clear liquid |
| assay : | 99.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.93000 to 0.93400 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.739 to 7.772
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| refractive index : | 1.47300 to 1.47900 @ 20.00 °C.
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| boiling point : | 195.00 to 196.00 °C. @ 760.00 mm Hg
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| flash point : | 125.00 °F. TCC ( 51.67 °C. )
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| logP (o/w) : | 2.62 |
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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| IFRA purity specification : | < 0.1% free allyl alcohol |
| recommendation for allyl thiohexanoate 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 : 22 |
| | average usual ppm | average maximum ppm |
| baked goods : | 2.50000 | 12.50000 |
| beverages(nonalcoholic) : | 0.05000 | 0.50000 |
| beverages(alcoholic) : | 0.25000 | 1.30000 |
| breakfast cereal : | - | - |
| cheese : | 0.40000 | 2.00000 |
| chewing gum : | 2.00000 | 10.00000 |
| condiments / relishes : | 0.50000 | 3.00000 |
| confectionery froastings : | - | - |
| egg products : | 0.25000 | 1.30000 |
| fats / oils : | 0.40000 | 2.00000 |
| fish products : | 0.30000 | 1.50000 |
| frozen dairy : | - | - |
| fruit ices : | - | - |
| gelatins / puddings : | - | - |
| granulated sugar : | - | - |
| gravies : | 0.20000 | 1.00000 |
| hard candy : | - | - |
| imitation dairy : | 0.40000 | 2.00000 |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | 0.30000 | 1.50000 |
| milk products : | 0.20000 | 1.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | 0.20000 | 1.00000 |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 0.50000 | 5.00000 |
| snack foods : | 0.50000 | 2.50000 |
| soft candy : | - | - |
| soups : | 0.10000 | 1.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
safety references :
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| EPI System : | view |
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| | S-prop-2-en-1-yl butanethioate
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| chemidplus : | 156420-69-8 |
| EPA Substance Registry Services : | 156420-69-8 |
references :
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| | S-prop-2-en-1-yl butanethioate
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| fl. number : | 12.275 |
| jecfa number : | 1681 |
| pubchem : | 156420-69-8 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |