chempirical

Propyl cyanoacetate

C6H9NO2CAS 14447-15-5127.14 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C6H9NO2
Molar mass
127.14 g/mol
Exact mass
127.0633 Da
Density
1.0249 g/mL (at 20 °C)
Boiling point
216–216.5 °C (at 754 Torr)
logP
0.85Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
14447-15-5
SMILES
CCCOC(=O)CC#N
InChIKey
NLFIMXLLXGTDME-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Acetic acid, 2-cyano-, propyl ester
  • Acetic acid, cyano-, propyl ester
  • n-Propyl cyanoacetate
  • Cyanoacetic acid propyl ester
  • Propyl 2-cyanoacetate

Work with Propyl 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

Butyl cyanoacetate5459-58-579 % similar 2-Ethoxyethyl 2-cyanoacetate32804-77-668 % similar 2-Methoxyethyl cyanoacetate10258-54-567 % similar Ethyl cyanoacetate105-56-666 % similar Dipropyl succinate925-15-563 % similar 2-Methylpropyl 2-cyanoacetate13361-31-459 % similar 2-Ethylhexyl cyanoacetate13361-34-755 % similar Propyl butyrate105-66-855 % similar

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

Same formula

1-Methylethyl 2-cyanoacetate13361-30-3 (1R,4S)-4-Aminocyclopent-2-ene-1-carboxylic acid134003-04-6 Ethyl 2-cyanopropanoate1572-99-2 3,5-Dimethyl-4-isoxazolemethanol19788-36-4 (1S,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid22255-16-9 α-(Aminomethyl)-2-furanmethanol2745-22-4 5-Ethoxy-4-methyloxazole5006-20-2 1-Acetyl-2-pyrrolidone932-17-2

Elsewhere

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