(±)-3-(methyl thio)-2-butanone
flavoring agents
| 2D: |
 |
| 3D: |
|
| CAS Number: |
99315-41-0
|
| FDA UNII: |
Search |
| Category: |
flavoring agents |
| IUPAC Name: |
(±)-3-(methyl thio)-2-butanone |
| InChI : |
InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 |
| Std.InChI: |
InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 |
| InChIKey : |
HFVLNCDRAMUMCC-UHFFFAOYAW |
| Std.InChIKey: |
HFVLNCDRAMUMCC-UHFFFAOYSA-N |
| SMILES : |
CC(C(=O)C)SC |
| Molar Refractivity : |
33.19 ± 0.3 cm3 (est) |
| Parachor : |
284.1 ± 4.0 cm3 (est) |
| Index of Refraction : |
1.454 ± 0.02 (est) |
| Surface Tension : |
28.9 ± 3.0 dyne/cm (est) |
| Density : |
0.964 ± 0.06 g/cm3 (est) |
| Polarizability : |
13.16 ± 0.5 10-24cm3 (est) |
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.97500 @ 25.00 °C. |
| Refractive Index: | 1.47100 @ 20.00 °C. |
| Boiling Point: | 147.00 to 178.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 4.358000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 110.00 °F. TCC ( 43.33 °C. ) |
| logP (o/w): | 0.803 (est) |
| Soluble in: |
| | alcohol |
| | water, 6.001e+004 mg/L @ 25 °C (est) |
| Insoluble in: |
| | water |
Safety Information:
| |
| Hazards identification |
| |
| Classification of the substance or mixture |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) |
| None found. |
| GHS Label elements, including precautionary statements |
| |
| Pictogram | |
| |
| Hazard statement(s) |
| None found. |
| Precautionary statement(s) |
| None found. |
| Oral/Parenteral Toxicity: |
| Not determined |
| Dermal Toxicity: |
| Not determined |
| Inhalation Toxicity: |
| Not determined |
Safety in Use Information:
| Category: |
| flavoring agents |
| Recommendation for (±)-3-(methyl thio)-2-butanone usage levels up to: |
| | not for fragrance use. |
| |
Potential Blenders and core components :
Occurrence (nature, food, other):
Synonyms:
| 2- | butanone, (±)-3-(methylthio)- |
| (±)-3- | methyl thio-2-butanone |
| (±)-3- | methylmercapto-2-butanone |
| (±)-3-( | methylsulfanyl)butan-2-one |
| (±)-3- | methylsulfanylbutan-2-one |
| (±)-3- | methylthio-2-butanone |
| (±)-3-( | methylthio)-2-butanone |
| DL-3-( | methylthio)-2-butanone |
| DL-3-( | methylthio)butanone |
