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| IUPAC name : | tris(methylsulfanyl)methane |
| InChI : | InChI=1/C4H10S3/c1-5-4(6-2)7-3/h4H,1-3H3 |
| InChIKey : | YFMZQCCTZUJXEB-UHFFFAOYAW |
| SMILES : | CSC(SC)SC |
| cas number : | 5418-86-0 |
| beilstein number : | 1733825 |
| molar refractivity : | 44.53 ± 0.3 cm3 |
| parachor : | 340.6 ± 4.0 cm3 |
| index of refraction : | 1.564 ± 0.02 |
| surface tension : | 38.3 ± 3.0 dyne/cm |
| density : | 1.127 ± 0.06 g/cm3 |
| polarizability : | 17.65 ± 0.5 10-24cm3 |
| XlogP : | 2.50 |
| molecular weight : | 154.3172000 (IUPAC) |
| formula : | C4 H10 S3 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Frutarom : | TRIS(METHYLTHIOMETHANE)
≥99.00%, NI, Kosher Odor: Earthy, Mushroom, Musty, Truffle Suggested Uses: Mushroom, Tomato |
| SAFC Global® : | Tris(methylthio)methane
≥98% |
organoleptics :
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| odor strength : | high , recommend smelling in a 0.10 % solution or less |
odor description: at 0.10 % in propylene glycol. | earthy mushroom musty truffle |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.15000 to 1.16000 @ 20.00 °C.
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| pounds per gallon - calc. : | 9.580 to 9.664
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| refractive index : | 1.57300 to 1.58300 @ 20.00 °C.
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| melting point : | 16.00 °C. @ 760.00 mm Hg
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| boiling point : | 102.00 °C. @ 15.00 mm Hg
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| boiling point : | 70.00 to 72.00 °C. @ 2.00 mm Hg
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| vapor pressure : | 0.15300 mm/Hg @ 25.00 °C. |
| flash point : | 204.00 °F. TCC ( 95.56 °C. )
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| logP (o/w) : | 2.61 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection.
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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 |
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| recommendation for tris(methyl thio) methane fragrance usage levels up to : |
| | not for fragrance use.
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safety references :
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| EPI System : | view |
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| WGK Germany : | 3 |
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| | tris(methylsulfanyl)methane |
| chemidplus : | 005418860 |
| EPA Substance Registry Services : | 5418-86-0 |
| dtp/nci : | 10536 |
references :
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| | tris(methylsulfanyl)methane |
| NIST Chemistry WebBook : | 639633826 |
| pubchem : | 714920 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |