2-Methylpropyl 2-cyanoacetate

C₇H₁₁NO₂CAS 13361-31-4141.17 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

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 Butyl cyanoacetate5459-58-556 % similar Diisobutyl adipate141-04-855 % similar Isobutyl propionate540-42-155 % similar 2-Methoxyethyl cyanoacetate10258-54-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl cyanoacetate1116-98-9 4,4-Dimethylpiperidine-2,6-dione1123-40-6 5,5-Dimethylpiperidine-2,4-dione118263-81-3 Ethyl 2-cyano-2-methylpropionate1572-98-1 T-Butyl isocyanoacetate2769-72-4 1-Acetyl-4-piperidone32161-06-1 Arecaidine499-04-7 Acryloylmorpholine5117-12-4

Elsewhere

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