chempirical

2-Ethylhexyl cyanoacetate

C11H19NO2CAS 13361-34-7197.28 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C11H19NO2
Molar mass
197.28 g/mol
Exact mass
197.1416 Da
logP
2.66Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
7

Identifiers

CAS number
13361-34-7
SMILES
CCCCC(CC)COC(=O)CC#N
InChIKey
ZNYBQVBNSXLZNI-UHFFFAOYSA-N
InChI
InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Acetic acid, 2-cyano-, 2-ethylhexyl ester
  • Acetic acid, cyano-, 2-ethylhexyl ester
  • NSC 69963
  • Cyanoacetic acid 2-ethylhexyl ester
  • 2-Ethylhexyl 2-cyanoacetate

Work with 2-Ethylhexyl cyanoacetate

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

Bis(2-ethylhexyl) adipate103-23-166 % similar Dioctyl azelate103-24-264 % similar Dioctyl sebacate122-62-364 % similar Ethylhexyl palmitate29806-73-363 % similar 2-Ethylhexyl thioglycolate7659-86-163 % similar 2-Ethylhexyl 3-mercaptopropionate50448-95-861 % similar Butyl cyanoacetate5459-58-561 % similar Propyl cyanoacetate14447-15-555 % similar

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

Same formula

(4S)-4-Cyclohexyl-L-proline103201-78-1 1-Methylheptyl 2-cyanoacetate52688-08-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook