chempirical

Methyl 3-oxoheptanoate

C8H14O3CAS 39815-78-6158.20 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Boiling point
54–55 °C (at 0.1 Torr)
logP
1.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
39815-78-6
SMILES
CCCCC(=O)CC(=O)OC
InChIKey
CZTKGERSDUGZPQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3

Weigh it out

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

Names and synonyms

3 names
  • Heptanoic acid, 3-oxo-, methyl ester
  • Methyl pentanoylacetate
  • 3-Oxoheptanoic acid methyl ester

Work with Methyl 3-oxoheptanoate

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

Methyl 3-oxohexanoate30414-54-179 % similar Methyl pentanoate624-24-868 % similar Dimethyl 3-oxohexanedioate5457-44-366 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-263 % similar Methyl hexanoate106-70-760 % similar Methyl 3-oxopentanoate30414-53-060 % similar Methyl heptanoate106-73-058 % similar Methyl decanoate110-42-958 % 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 4,4-dimethyl-3-oxopentanoate55107-14-7 Butyl acetoacetate591-60-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook