Ethyl α-isopropylacetoacetate

C9H16O3CAS 1522-46-9172.22 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C9H16O3
Molar mass
172.22 g/mol
Exact mass
172.1099 Da
Boiling point
201 °C
logP
1.41Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number
1522-46-9
SMILES
CCOC(=O)C(C(C)=O)C(C)C
InChIKey
DMIFFKCVURTPTG-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3

Weigh it out

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Names and synonyms

11 names
  • Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
  • Acetoacetic acid, 2-isopropyl-, ethyl ester
  • Isovaleric acid, α-acetyl-, Et ester
  • Ethyl 2-isopropylacetoacetate
  • Ethyl 2-acetyl-3-methylbutanoate
  • NSC 18754
  • NSC 25315
  • NSC 54978
  • 2-Isopropyl-3-oxobutanoic acid ethyl ester
  • 2-Acetyl-3-methylbutyric acid ethyl ester
  • 2-Isopropyl-3-oxo-butyric acid ethyl ester

Reactions

Work with Ethyl α-isopropylacetoacetate

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-(1-methylethyl)propanedioate759-36-475 % similar Ethyl 2-methylacetoacetate609-14-363 % similar Diethyl acetylmalonate570-08-161 % similar Ethyl diacetylacetate603-69-061 % similar Ethyl 2-fluoro-3-oxobutanoate1522-41-456 % similar Ethyl 2-ethylacetoacetate607-97-656 % similar Ethyl 2-chloroacetoacetate609-15-456 % similar Ethyl 2-bromo-3-methylbutanoate609-12-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl tetrahydropyran-4-ylacetate103260-44-2 (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate110928-44-4 Ethyl pivaloylacetate17094-34-7 Ethyl 4-hydroxycyclohexanecarboxylate17159-80-7 Butyl levulinate2052-15-5 trans-Ethyl 4-hydroxycyclohexanecarboxylate3618-04-0 (Z)-4-[(Tetrahydro-2H-pyran-2-yl)oxy]-2-buten-1-ol57323-06-5 (Z)-3-Hexenyl lactate61931-81-5

Elsewhere

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