chempirical

Ethyl diacetylacetate

C8H12O4CAS 603-69-0172.18 g/mol

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EsterKetone

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
Density
1.1045 g/mL (at 20 °C)
Boiling point
210 °C
logP
0.34Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
603-69-0
SMILES
CCOC(=O)C(C(C)=O)C(C)=O
InChIKey
YMCDYRGMTRCAPZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

11 names
  • Butanoic acid, 2-acetyl-3-oxo-, ethyl ester
  • Acetoacetic acid, 2-acetyl-, ethyl ester
  • Ethyl 2-acetylacetoacetate
  • Ethyl 2-acetyl-3-oxobutyrate
  • Ethyl diacetoacetate
  • NSC 345
  • NSC 68058
  • 2-Acetyl-3-oxobutanoic acid ethyl ester
  • 2-Acetyl-3-oxobutyric acid ethyl ester
  • Di(acetyl)acetic acid ethyl ester
  • Ethyl 2-acetyl-3-oxobutanoate

Reactions

Work with Ethyl diacetylacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1,1-Triethyl methanetricarboxylate6279-86-371 % similar Ethyl 2-methylacetoacetate609-14-366 % similar Ethyl 2-fluoro-3-oxobutanoate1522-41-463 % similar Ethyl 2-ethylacetoacetate607-97-663 % similar Ethyl 2-chloroacetoacetate609-15-463 % similar Diethyl 2-acetylsuccinate1115-30-658 % similar 2-Acetylhexanoic acid ethyl ester1540-29-056 % similar Diethyl α-acetylglutarate1501-06-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 (3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one32233-40-2 Diethyl methylidenemalonate3377-20-6

Elsewhere

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