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| IUPAC name : | (3-methyl-3-sulfanylbutyl) formate |
| InChI : | InChI=1/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3 |
| InChIKey : | VTAPYUYITKYXJB-UHFFFAOYAG |
| SMILES : | CC(C)(CCOC=O)S |
| cas number : | 50746-10-6 |
| fema number : | 3855 |
| jecfa number : | 549 |
| fl. number : | 12.138 |
| molar refractivity : | 39.64 ± 0.3 cm3 |
| parachor : | 346.3 ± 4.0 cm3 |
| index of refraction : | 1.457 ± 0.02 |
| surface tension : | 32.2 ± 3.0 dyne/cm |
| density : | 1.019 ± 0.06 g/cm3 |
| polarizability : | 15.71 ± 0.5 10-24cm3 |
| xlogp : | 1.70 |
| molecular weight : | 148.2232800 |
| formula : | C6 H12 O2 S |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | herbal |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in dipropylene glycol. | fruity Herbal roasted sweaty |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 95.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.03000 @ 25.00 °C.
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| refractive index : | 1.46200 - 1.47200 @ 20.00 °C.
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| boiling point : | 181.00 °C. @ 760.00 mm Hg
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| logp : | 1.42 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 149.00 °F. TCC ( 65.00 °C. )
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| recommendation for 3-mercapto-3-methyl butyl formate usage levels up to : |
| | 0.0500 % in the fragrance concentrate.
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| safety links : | |
| chemidplus : | 050746106 |
| epa-srs : | 50746-10-6 |
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| other : | |
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| references : | |
| jecfa number : | 549 |
| fl. number : | 12.138 |
| pubchem : | 3742445 |
| NIST Chemistry WebBook : | 1902406976 |
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