chempirical

2-Ethylhexanal

C8H16OCAS 123-05-7128.21 g/mol

Open in Covalent MOL file
O
Aldehyde

Properties

Molecular formula
C8H16O
Molar mass
128.21 g/mol
Exact mass
128.1201 Da
Density
0.854 g/mL (at 20 °C)
Melting point
below −100 °C
Boiling point
163 °C
logP
2.40Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Identifiers

CAS number
123-05-7
SMILES
CCCCC(C=O)CC
InChIKey
LGYNIFWIKSEESD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3

Weigh it out

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

Names and synonyms

12 names
  • Hexanal, 2-ethyl-
  • Caproaldehyde, α-ethyl-
  • Butylethylacetaldehyde
  • Ethylbutylacetaldehyde
  • α-Ethylcaproaldehyde
  • 2-Ethylhexaldehyde
  • 2-Ethylhexylaldehyde
  • 3-Formylheptane
  • α-Ethylhexanal
  • 2-Ethylcaproaldehyde
  • (±)-2-Ethylhexanal
  • NSC 42871

Work with 2-Ethylhexanal

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

2-Ethylbutanal97-96-161 % similar Cyclobutanecarboxaldehyde2987-17-950 % similar Cyclohexanecarboxaldehyde2043-61-048 % similar Cyclooctanecarboxaldehyde6688-11-548 % similar 2-Methylundecanal110-41-845 % similar Tris(2-ethylhexyl)amine1860-26-043 % similar 3-Methylheptane589-81-143 % similar Di(2-ethylhexyl)ether10143-60-941 % similar

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

Same formula

3-Octanone106-68-3 2-Octanone111-13-7 1-Cyclohexylethanol1193-81-3 Octanal124-13-0 2-Methyl-3-heptanone13019-20-0 2,2,5,5-Tetramethyltetrahydrofuran15045-43-9 (E)-2-Octen-1-ol18409-17-1 1-Ethylcyclohexanol1940-18-7

Elsewhere

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