Butyl cyanoacetate

C₇H₁₁NO₂CAS 5459-58-5141.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₁NO₂
Molar mass: 141.17 g/mol
Exact mass: 141.0790 Da
Density: 1.001 g/mL (at 20 °C)
Boiling point: 231 °C
logP: 1.24Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H312 Harmful in contact with skin70.9% of notifiers
H315 Causes skin irritation72.7% of notifiers
H319 Causes serious eye irritation72.7% of notifiers
H332 Harmful if inhaled70.9% of notifiers
H335 May cause respiratory irritation70.9% of notifiers

Aggregated from 55 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, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5459-58-5

SMILES

CCCCOC(=O)CC#N

InChIKey

DJACTCNGCHPGOI-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3

Weigh it out

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

Names and synonyms

6 names

Acetic acid, 2-cyano-, butyl ester
Acetic acid, cyano-, butyl ester
n-Butyl α-cyanoacetate
n-Butyl cyanoacetate
Cyanoacetic acid butyl ester
NSC 24260

Work with Butyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Propyl cyanoacetate14447-15-579 % similar Dibutyl succinate141-03-766 % similar 2-Ethoxyethyl 2-cyanoacetate32804-77-664 % similar 2-Methoxyethyl cyanoacetate10258-54-563 % similar Ethyl cyanoacetate105-56-661 % similar 2-Ethylhexyl cyanoacetate13361-34-761 % similar Dibutyl adipate105-99-758 % similar Butyl butyrate109-21-758 % 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 2-Methylpropyl 2-cyanoacetate13361-31-4 Ethyl 2-cyano-2-methylpropionate1572-98-1 1-Acetyl-4-piperidone32161-06-1 Arecaidine499-04-7 Acryloylmorpholine5117-12-4

Elsewhere

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