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Basic Information
CAS No.: 40789-98-8
Name: 3-Mercapto-2-butanone
Article Data: 11
Molecular Structure:
Molecular Structure of 40789-98-8 (3-Mercapto-2-butanone)
Formula: C4H8OS
Molecular Weight: 104.173
Synonyms: 2-Mercapto-3-butanone;3-Mercaptobutan-2-one;2-Butanone, 3-mercapto-;
EINECS: 255-082-2
Density: 0.981 g/cm3
Boiling Point: 140 °C at 760 mmHg
Flash Point: 38.5 °C
Appearance: colourless or pale yellow liquid, becomes cloudy after short storage
Hazard Symbols: IrritantXi
Risk Codes: 10-36/37/38
Safety: 26-36
Transport Information: UN 1993 3/PG 2
PSA: 55.87000
LogP: 0.89370
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Chemistry


IUPAC Name: 3-Sulfanylbutan-2-one
Canonical SMILES: CC(C(=O)C)S
InChI: InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
InChIKey: XLMPYCGSRHSSSX-UHFFFAOYSA-N
Empirical Formula: C4H8OS
Molecular Weight: 104.1707
EINECS: 255-082-2
Storage temp.:  Refrigerator
H bond acceptors: 1 
H bond donors: 0 
Freely Rotating Bonds: 2 
Index of Refraction: 1.449 
Molar Refractivity: 28.46 cm3 
Molar Volume: 106.1 cm3 
Surface Tension: 28.7 dyne/cm 
Density: 0.981 g/cm3
Flash Point: 38.5 °C 
Enthalpy of Vaporization: 37.73 kJ/mol 
Boiling Point: 140 °C at 760 mmHg 
Vapour Pressure: 6.25 mmHg at 25 °C 
Product Categories: Pharmaceutical Raw Materials; thiol Flavor; Alphabetical Listings; Flavors and Fragrances; M-N; Sulfides flavors 
Classification Code of 3-Mercapto-2-butanone (CAS NO.40789-98-8): Drug / Therapeutic Agent

Uses

 3-Mercapto-2-butanone (CAS NO.40789-98-8) is commonly used as food flavor.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 21, Pg. 461, 1986.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 10-36/37/38
R10:Flammable. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements:  26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
RIDADR: UN 1993 3/PG 2
WGK Germany: 3
HazardClass: 3
PackingGroup: III
RTECS of 3-Mercapto-2-butanone (CAS NO.40789-98-8): EL9050000

Specification

 3-Mercapto-2-butanone (CAS NO.40789-98-8), its Synonyms are 2-Butanone, 3-mercapto- ; 2-Mercapto-3-butanone ; Mercapto-3 butanone-2 ; 3-Mercaptobutan-2-one .