Butyl oxoacetate

C6H10O3CAS 6295-06-3130.14 g/mol

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OOO
AldehydeEster

Properties

Molecular formula
C6H10O3
Molar mass
130.14 g/mol
Exact mass
130.0630 Da
logP
0.53Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
6295-06-3
SMILES
CCCCOC(=O)C=O
InChIKey
NRYDRJHYTRBBEA-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.78 (s, 1H), 4.08 (t, J = 7.0 Hz, 2H), 1.67 (quint, J = 7.0 Hz, 2H), 1.27 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 191.5, 171.4, 70.2, 31.8, 19.3, 13.7.
[M + H]+
[M + H]+ Calcd for C6H11O3 131.0703
[M + Na]+
[M + Na]+ Calcd for C6H10NaO3 153.0522
[M − H]−
[M − H]− Calcd for C6H9O3 129.0557
Elemental analysis
Anal. Calcd for C6H10O3: C, 55.37; H, 7.75.

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Names and synonyms

13 names · show all
  • Butyl 2-oxoacetate
  • Butyl glyoxylate
  • Butyl glyoxalate
  • Acetic acid, oxo-, butyl ester
  • Glyoxylic acid, butyl ester
  • Acetic acid, 2-oxo-, butyl ester
  • Acetic acid, oxo, butyl ester
  • Acetic acid, 2oxo, butyl ester
  • Glyoxylic acid butyl ester
  • n-Butyl glyoxalate
  • 1-Butyl glyoxylate
  • Glyoxalic acid butyl ester
  • N-Butyl glyoxylate

Reactions

Work with Butyl oxoacetate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dibutyl fumarate105-75-970 % similar Dibutyl maleate105-76-070 % similar Butyl acrylate141-32-263 % similar Dihexyl maleate16064-83-860 % similar Di-n-octyl maleate2915-53-960 % similar Butyl (2E,4E)-2,4-hexadienoate7367-78-458 % similar Ethyl glyoxylate924-44-757 % similar Monobutyl maleate925-21-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-(hydroxymethyl)-2-propenoate10029-04-6 Ethyl 4-hydroxycrotonate10080-68-9 Ethyl 2-[(2S)-oxiran-2-yl]acetate112083-63-3 Propionic anhydride123-62-6 3-(2-Propyn-1-yloxy)-1,2-propanediol13580-38-6 2-Hydroxyadipaldehyde141-31-1 Ethyl acetoacetate141-97-9 (±)-3-Methyl-2-oxovaleric acid1460-34-0

Elsewhere

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