chempirical

1-Methylethyl 2-cyanoacetate

C6H9NO2CAS 13361-30-3127.14 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
1.0114 g/mL (at 20 °C)
Boiling point
205.5 °C (at 754 Torr)
logP
0.85Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13361-30-3
SMILES
CC(C)OC(=O)CC#N
InChIKey
BESQLCCRQYTQQI-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3

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-, 1-methylethyl ester
  • Acetic acid, cyano-, isopropyl ester
  • Acetic acid, cyano-, 1-methylethyl ester
  • Isopropyl cyanoacetate
  • Isopropyl 2-cyanoacetate
  • Cyanoacetic acid isopropyl ester
  • NSC 1071

Work with 1-Methylethyl 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

Diisopropyl succinate924-88-962 % similar 2-Methylpropyl 2-cyanoacetate13361-31-456 % similar Diisopropyl malonate13195-64-756 % similar Methyl cyanoacetate105-34-055 % similar Octan-2-yl cyanoacetate52688-08-153 % similar Isopropyl propionate637-78-552 % similar Diisopropyl adipate6938-94-952 % similar Ethyl cyanoacetate105-56-652 % similar

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

Same formula

(1R,4S)-4-Aminocyclopent-2-ene-1-carboxylic acid134003-04-6 Propyl cyanoacetate14447-15-5 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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