chempirical

Propyl 4-oxopentanoate

C8H14O3CAS 645-67-0158.20 g/mol

Open in Covalent MOL file
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Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Density
0.9899 g/mL (at 20 °C)
Boiling point
214–216 °C
logP
1.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
645-67-0
SMILES
CCCOC(=O)CCC(C)=O
InChIKey
QOSMNYMQXIVWKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Pentanoic acid, 4-oxo-, propyl ester
  • Levulinic acid, propyl ester
  • Propyl levulinate
  • NSC 4876
  • n-Propyl levulinate

Work with Propyl 4-oxopentanoate

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

Butyl levulinate2052-15-579 % similar Dipropyl succinate925-15-576 % similar Propyl butyrate105-66-867 % similar Ethyl levulinate539-88-866 % similar Dipropyl adipate106-19-464 % similar Dipropyl sebacate15419-91-762 % similar Propyl hexanoate626-77-760 % similar Dibutyl succinate141-03-759 % similar

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

Same formula

Butyric anhydride106-31-0 Ethyl 5-oxohexanoate13984-57-1 tert-Butyl acetoacetate1694-31-1 Methyl 4-hydroxycyclohexanecarboxylate17449-76-2 Ethoxyethyl methacrylate2370-63-0 Ethyl 3-oxohexanoate3249-68-1 Methyl 3-oxoheptanoate39815-78-6 Methyl 4,4-dimethyl-3-oxopentanoate55107-14-7

Elsewhere

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