chempirical

2-Methylpropyl 2-cyanoacetate

C7H11NO2CAS 13361-31-4141.17 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C7H11NO2
Molar mass
141.17 g/mol
Exact mass
141.0790 Da
Density
0.9934 g/mL (at 20 °C)
Boiling point
222.8–223.3 °C (at 757 Torr)
logP
1.10Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
13361-31-4
SMILES
CC(C)COC(=O)CC#N
InChIKey
HRGQEKKNLHJZGZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • Acetic acid, 2-cyano-, 2-methylpropyl ester
  • Acetic acid, cyano-, isobutyl ester
  • Acetic acid, cyano-, 2-methylpropyl ester
  • Acetic acid, cyano-, iso-butyl ester
  • Isobutyl cyanoacetate
  • Cyanoacetic acid isobutyl ester
  • Isobutyl 2-cyanoacetate

Work with 2-Methylpropyl 2-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

Propyl cyanoacetate14447-15-559 % similar Ethyl cyanoacetate105-56-658 % similar Isobutyl isovalerate589-59-357 % similar 1-Methylethyl 2-cyanoacetate13361-30-356 % similar Diisobutyl adipate141-04-855 % similar Isobutyl propionate540-42-155 % similar 2-Methoxyethyl cyanoacetate10258-54-555 % similar 2-Ethylhexyl cyanoacetate13361-34-754 % similar

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

Same formula

tert-Butyl cyanoacetate1116-98-9 4,4-Dimethyl-2,6-piperidinedione1123-40-6 5,5-Dimethylpiperidine-2,4-dione118263-81-3 Ethyl 2-cyano-2-methylpropionate1572-98-1 1-Acetyl-4-piperidone32161-06-1 Arecaidine499-04-7 Acryloylmorpholine5117-12-4 Butyl cyanoacetate5459-58-5

Elsewhere

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