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| IUPAC name : | 3-sulfanylbutan-2-one |
| InChI : | InChI=1/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3 |
| InChIKey : | XLMPYCGSRHSSSX-UHFFFAOYAD |
| SMILES : | CC(C(=O)C)S |
| (EINECS) number : | 255-082-0 |
| cas number : | 40789-98-8 |
| beilstein number : | 1737689 |
| fema number : | 3298 |
| coe number : | 11497 |
| jecfa number : | 558 |
| fl. number : | 12.047 |
| molar refractivity : | 28.46 ± 0.3 cm3 |
| parachor : | 245.5 ± 4.0 cm3 |
| index of refraction : | 1.449 ± 0.02 |
| surface tension : | 28.7 ± 3.0 dyne/cm |
| density : | 0.981 ± 0.06 g/cm3 |
| polarizability : | 11.28 ± 0.5 10-24cm3 |
| xlogp : | 0.60 |
| molecular weight : | 104.1707200 |
| formula : | C4 H8 O S |
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| IUPAC name : | (3R)-3-sulfanylbutan-2-one |
| InChI : | InChI=1/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3/t4-/m1/s1 |
| InChIKey : | XLMPYCGSRHSSSX-SCSAIBSYBZ |
| SMILES : | C[C@H](C(=O)C)S |
| cas number : | 40789-98-8 |
| molar refractivity : | 28.46 ± 0.3 cm3 |
| parachor : | 245.5 ± 4.0 cm3 |
| index of refraction : | 1.449 ± 0.02 |
| surface tension : | 28.7 ± 3.0 dyne/cm |
| density : | 0.981 ± 0.06 g/cm3 |
| polarizability : | 11.28 ± 0.5 10-24cm3 |
| xlogp : | 0.60 |
| molecular weight : | 104.1707200 |
| formula : | C4 H8 O S |
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| IUPAC name : | (3S)-3-sulfanylbutan-2-one |
| InChI : | InChI=1/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3/t4-/m0/s1 |
| InChIKey : | XLMPYCGSRHSSSX-BYPYZUCNBK |
| SMILES : | C[C@@H](C(=O)C)S |
| cas number : | 40789-98-8 |
| molar refractivity : | 28.46 ± 0.3 cm3 |
| parachor : | 245.5 ± 4.0 cm3 |
| index of refraction : | 1.449 ± 0.02 |
| surface tension : | 28.7 ± 3.0 dyne/cm |
| density : | 0.981 ± 0.06 g/cm3 |
| polarizability : | 11.28 ± 0.5 10-24cm3 |
| xlogp : | 0.60 |
| molecular weight : | 104.1707200 |
| formula : | C4 H8 O S |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | sulfurous |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in propylene glycol. | tropical beefy |
| taste description³ : | at 0.30 - 1.00 ppm.
Roasted meat, sulfurous and alliaceous with nuances of cabbage, coffee and pot roast with fatty drippings |
| properties : | |
| appearence : | colorless to pale yellow cloudy clear liquid |
| assay : | 99.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.13000 - 1.14500 @ 25.00 °C.
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| pounds per gallon - calc. : | 9.403 to 9.528
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| refractive index : | 1.46900 - 1.47900 @ 20.00 °C.
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| boiling point : | 46.00 - 70.00 °C. @ 15.00 mm Hg
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| boiling point : | 50.00 °C. @ 18.00 mm Hg
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| logp : | 0.67 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 117.00 °F. TCC ( 47.22 °C. )
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| recommendation for 3-mercapto-2-butanone usage levels up to : |
| | not for fragrance use.
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| recommendation for 3-mercapto-2-butanone usage levels up to : |
| | 1.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 255-082-0 |
| rtecs : | EL9050000 for 40789-98-8 |
| chemidplus : | 040789988 |
| epa-srs : | 40789-98-8 |
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| chemidplus : | 40789-98-8 |
| epa-srs : | 40789-98-8 |
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| chemidplus : | 40789-98-8 |
| epa-srs : | 40789-98-8 |
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| other : | |
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| references : | |
| pubchem : | 179847 |
| NIST Chemistry WebBook : | 1624688376 |
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| pubchem : | 44306862 |
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| pubchem : | 44306859 |
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| reference : | Mosciano, Gerard P&F 26, No. 5, 68, (2001)³ |