Ethyl 2-ethylacetoacetate
Properties
- Molecular formula
- C8H14O3
- Molar mass
- 158.20 g/mol
- Exact mass
- 158.0943 Da
- Density
- 0.981 g/mL (at 420 °C)
- Melting point
- 170 °C (decomposes)
- Boiling point
- 198 °C
- logP
- 1.16Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 4
Hazards
Warning
- H315 Causes skin irritation> 99.9% of notifiers
- H319 Causes serious eye irritation> 99.9% of notifiers
- H335 May cause respiratory irritation99.8% of notifiers
Aggregated from 1,290 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
607-97-6SMILES
CCOC(=O)C(CC)C(C)=OInChIKey
OKANYBNORCUPKZ-UHFFFAOYSA-NInChI
InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
14 names · show all
- Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
- Acetoacetic acid, 2-ethyl-, ethyl ester
- Ethyl 2-ethyl-3-ketobutyrate
- 2-Ethylacetoacetic acid ethyl ester
- Ethyl α-acetylbutyrate
- Ethyl α-ethylacetoacetate
- Ethyl 2-acetylbutyrate
- Ethyl 2-ethyl-3-oxobutyrate
- Ethyl 2-ethylacetylacetate
- Ethyl 2-acetylbutanoate
- Ethyl 2-ethyl-3-oxobutanoate
- NSC 53775
- 2-Ethyl-3-oxobutanoic acid ethyl ester
- 2-Ethyl-3-oxo-butyric acid ethyl ester
Work with Ethyl 2-ethylacetoacetate
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
1,3-Diethyl 2-ethylpropanedioate133-13-174 % similar
Diethyl 2-acetylsuccinate1115-30-667 % similar
2-Acetylhexanoic acid ethyl ester1540-29-065 % similar
Diethyl acetylmalonate570-08-163 % similar
Ethyl diacetylacetate603-69-063 % similar
Diethyl α-acetylglutarate1501-06-063 % similar
Ethyl 2-acetyloctanoate29214-60-661 % similar
Ethyl 2-methylacetoacetate609-14-359 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.