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19872-52-7

19872-52-7 structural image
Product Name: 4-Mercapto-4-methylpentan-2-one
Formula: C6H12OS
Synonyms: 4-Methyl-4-mercaptopentan-2-one
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description colourless to pale yellow liquid; roasted meaty aroma
Solubility Soluble in water; Insoluble in fat
Density 1.032-1.037
Refractive Index 1.431-1.437
Kovats Retention Index 915 915 915 915 915 915 915

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Flame
Flammables
GHS02

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H226:Flammable liquids
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P240:Ground/bond container and receiving equipment.
P241:Use explosion-proof electrical/ventilating/lighting/…/equipment.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 132.23 g/mol
XLogP3 0.8
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 132.06088618 g/mol
Monoisotopic Mass 132.06088618 g/mol
Topological Polar Surface Area 18.1 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 96.7
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

4-mercapto-4-methylpentan-2-one is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.