Ethyl acetoacetate - Materials / Alfa Chemistry

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Ethyl acetoacetate

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Catalog Number

ACMA00016961

Product Name

Ethyl acetoacetate

Category

Polymers

Description

Ethyl acetoacetate appears as a colorless liquid with a fruity odor. Flash point 185°F. Boiling point 365°F. May cause adverse health effects if ingested or inhaled. May irritate to skin, eyes and mucous membranes. Used in organic synthesis and in lacquers and paints.;Liquid;Liquid;Liquid;COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.;clear, colourless to yellow mobile liquid; fruity taste; fruity, sweet, and rum-like odour

IUPAC Name

ethyl 3-oxobutanoate

Molecular Weight

130.14g/mol

Molecular Formula

C6H10O3;CH3COCH2COOC2H5;C6H10O3

Canonical SMILES

CCOC(=O)CC(=O)C

InChI

InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

InChI Key

XYIBRDXRRQCHLP-UHFFFAOYSA-N

Boiling Point

363 °F at 760 mm Hg (USCG, 1999);180.8 °C;180.8 °C AT 760 MM HG;180.8 °C

Melting Point

less than -112 °F (USCG, 1999);-45.0 °C;-45 °C;-45 °C;-45°C;-45 °C

Flash Point

135 °F (USCG, 1999);184 °F CC (84.4 °C);70 °C c.c.

Density

1.028 at 68 °F (USCG, 1999);d20 1.03;1.0282 AT 20 °C/4 °C;Relative density (water = 1): 1.021;1.022-1.027

Solubility

110 mg/mL at 17 °C;SOL IN ABOUT 35 PARTS WATER;SOL IN BENZENE, & CHLOROFORM; MISCIBLE WITH ETHER, & ACETONE;water solubility = 1.11X10+5 mg/l @ 17 °C;110 mg/mL at 17 °C;Solubility in water, g/100ml at 20 °C: 2.86;miscible in alcohol, ether, ethyl acetate, 1 ml in 12 ml water

Color/Form

COLORLESS LIQUID

Complexity

118

Covalently-Bonded Unit Count

EC Number

205-516-1

Exact Mass

130.062994g/mol

Formal Charge

Heavy Atom Count

ICSC Number

1024

Log P

0.25 (LogP);0.25;log Kow = 0.25;0.25;0.27

MeSH Entry Terms

ethyl 3-oxobutanoate;ethyl acetoacetate;ethyl acetoacetate, 1,2-(14)C-labeled;ethyl acetoacetate, 1,3-(14)C-labeled;ethyl acetoacetate, 14C4-labeled;ethyl acetoacetate, 2,4-(14)C-labeled;ethyl acetoacetate, 2-(14)C-labeled;ethyl acetoacetate, 3-(14)C-labeled;ethyl beta-ketobutyrate

Monoisotopic Mass

130.062994g/mol

NSC Number

8657

Odor

PLEASANT GREEN, FRUITY, RUM ODOR

Other Experimental

CONVERSION FACTOR: 5.31 MG/CU M IS EQUIVALENT TO 1 PPM;CONVERSION FACTOR: 1 MG/L IS EQUIVALENT TO 188 PPM;THIS COMPD IS A TAUTOMER AT ROOM TEMP CONSISTING OF ABOUT 93% KETO FORM & 7% ENOL FORM; COEFFICIENT OF EXPANSION 0.00101/DEG C; FP (ENOL) -80 °C; FP (KETO) -39 °C;MAX ABSORPTION (VAPOR): 238.5 NM (LOG E= 4.21); DENSITY 1.0119 @ 10 °C; INDEX OF REFRACTION 1.4432 @ 20 °C /ENOL FORM/;MAX ABSORPTION (VAPOR): 263 NM (LOG E= 2.47); DENSITY 1.0368 AT 10 °C/4 °C; INDEX OF REFRACTION: 1.4171 AT 20 °C /KETO FORM/;CAN REACT WITH OXIDIZING MATERIALS;IR: 32 (Sadtler Research Laboratories IR Grating Collection) /Ethyl acetoacetate (keto form)/;UV: 40 (Sadtler Research Laboratories Spectral Collection) /Ethyl acetoacetate (keto form)/;NMR: 10321 (Sadtler Research Laboratories Spectral Collection) /Ethyl acetoacetate (keto form)/;MASS: 590 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /Ethyl acetoacetate (keto form)/

Refractive Index

n20D 1.4190;MAX ABSORPTION (ALCOHOL): 248 NM (LOG E= 3.2); INDEX OF REFRACTION: 1.4194 AT 20 °C/D; SADTLER REFERENCE NUMBER: 101 (IR, PRISM);1.418-1.421

Rotatable Bond Count

RTECS Number

AK5250000

UNII

IZP61H3TB1

UN Number

1993

Vapor Density

4.48;Relative vapor density (air = 1): 4.48

Vapor Pressure

0.78 mmHg;0.78 MM HG AT 25 °C;Vapor pressure, kPa at 20 °C: 0.1

XLogP3