105-45-3

Name Methyl acetoacetate
CAS 105-45-3
EINECS(EC#) 203-299-8
Molecular Formula C5H8O3
MDL Number MFCD00008784
Molecular Weight 116.12
MOL File 105-45-3.mol

Chemical Properties

Appearance Colorless, clear liquid
Melting point  -80 °C (lit.)
Boiling point  169-170 °C/70 mmHg (lit.)
density  1.077
vapor density  4 (vs air)
vapor pressure  1 hPa (20 °C)
refractive index  n20/D 1.419(lit.)
Fp  158 °F
storage temp.  2-8°C
solubility  460 g/L (20°C)
form  Liquid
pka 10.67±0.46(Predicted)
color  APHA: ≤20
Odor at 100.00 %. fresh fruity citrus green
PH 3.8 (863g/l, H2O, 20℃)
explosive limit 1.3-14.2%(V)
Odor Type fruity
Water Solubility  460 g/L (20 ºC)
Usage Methyl acetoacetate (MAA) is a starting material for the syntheses of alpha-substituted aceto-acetic esters and cyclic compounds, e.g. pyrazole, pyrimidine and coumarin derivatives.
Merck  14,6009
BRN  506727
Henry's Law Constant 6.4×100 mol/(m3Pa) at 25℃, \vS (2002)
Cosmetics Ingredients Functions PERFUMING
InChI 1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKey WRQNANDWMGAFTP-UHFFFAOYSA-N
SMILES COC(=O)CC(C)=O
LogP 0.185 (est)
CAS DataBase Reference 105-45-3(CAS DataBase Reference)
NIST Chemistry Reference Butanoic acid, 3-oxo-, methyl ester(105-45-3)
EPA Substance Registry System 105-45-3(EPA Substance)

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H319
Precautionary statements  P305+P351+P338
Hazard Codes  Xi
Risk Statements 
R36:Irritating to the eyes.
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
RIDADR  NA1993
WGK Germany  1
RTECS  AK5775000
Autoignition Temperature 536 °F
TSCA  Yes
REACH Registrations Active
HazardClass  CBL
HS Code  29183000
Storage Class 10 - Combustible liquids
Hazard Classifications Eye Dam. 1
Safety Profile
Moderately toxic by ingestion. A skin and severe eye irritant. Combustible when exposed to heat or flame. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
Hazardous Substances Data 105-45-3(Hazardous Substances Data)
Toxicity
LD50 orally in rats: 3.0 g/kg (Smyth, Carpenter)

Hazard Information

Material Safety Data Sheet(MSDS)

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