chempirical

Ethyl 2-cyanopropanoate

C6H9NO2CAS 1572-99-2127.14 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
0.998 g/mL (at 22 °C)
Boiling point
89–90 °C (at 20 Torr)
logP
0.71Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number
1572-99-2
SMILES
CCOC(=O)C(C)C#N
InChIKey
MIHRVXYXORIINI-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3

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Names and synonyms

7 names
  • Propanoic acid, 2-cyano-, ethyl ester
  • Propionic acid, 2-cyano-, ethyl ester
  • Ethyl 2-cyanopropionate
  • Ethyl α-cyanopropionate
  • 2-Cyanopropanoic acid ethyl ester
  • NSC 68508
  • 2-Cyanopropionic acid ethyl ester

Work with Ethyl 2-cyanopropanoate

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

Ethyl 2,3-dicyanopropionate40497-11-859 % similar Ethyl 2,2-diethoxyethylcyanoacetate52133-67-254 % similar Diethyl methylmalonate609-08-553 % similar Ethyl isobutyrate97-62-153 % similar Ethyl α-cyanophenylacetate4553-07-553 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-352 % similar 3-Cyano-1,1-propanedicarboxylic acid diethyl ester17216-62-550 % similar Triethyl 2-phosphonopropionate3699-66-950 % 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 Propyl cyanoacetate14447-15-5 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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