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105-45-3

105-45-3 structural image
Product Name: Methyl acetoacetate
Formula: C5H8O3
Synonyms: 3-Oxobutanoic acid methyl ester;Acetoacetic acid methyl ester;MAA;Methyl 3-oxobutanoate, Methyl 3-oxobutyrate, Acetoacetic acid methyl ester;Methyl acetoacetate
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Methyl acetoacetate appears as a clear colorless liquid. Flash point 158 °F. Denser than water and slightly soluble in water. Vapors heavier than air.
Color/Form Colorless liquid
Odor Agreeable odor
Boiling Point 336 to 338 °F at 760 mmHg (USCG, 1999)
Melting Point -112 °F (USCG, 1999)
Flash Point 158 °F (USCG, 1999)
Solubility Soluble in 2 parts water; miscible with alcohol and ether
Density 1.076 (USCG, 1999) - Denser than water; will sink
Vapor Density 4.0 (Air= 1)
Vapor Pressure 0.89 [mmHg]
LogP log Kow = -0.69 /Estimated/
Henry's Law Constant Henry's Law constant: 2.7X10-7 atm-cu m/mole at 25 °C /Estimated
Stability/Shelf Life MAA and EAA are stable liquids
Autoignition Temperature 536 °F (USCG, 1999)
Decomposition When heated to decomposition it emits acrid smoke and irritating fumes
Viscosity 1.704 cPa at 20 °C
Refractive Index Index of refraction: 1.4184 at 20 °C/D
Kovats Retention Index 1396
Other Experimental Properties Conversion factor (wt/vol): 1 ppm = 4.74 mg/cu m
Chemical Classes Solvents -> Esters (<C12)

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H319:Serious eye damage/eye irritation
Precautionary Statement Codes 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 116.11 g/mol
XLogP3 0
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 3
Exact Mass 116.047344113 g/mol
Monoisotopic Mass 116.047344113 g/mol
Topological Polar Surface Area 43.4 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 106
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

Methyl acetoacetate appears as a clear colorless liquid. Flash point 158 °F. Denser than water and slightly soluble in water. Vapors heavier than air.

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