Propyl cyanoacetate

C₆H₉NO₂CAS 14447-15-5127.14 g/mol

Open in Covalent MOL file

Ester Nitrile

Properties

Molecular formula: C₆H₉NO₂
Molar mass: 127.14 g/mol
Exact mass: 127.0633 Da
Density: 1.0249 g/mL (at 20 °C)
Boiling point: 216–216.5 °C (at 754 Torr)
logP: 0.85Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

14447-15-5

SMILES

CCCOC(=O)CC#N

InChIKey

NLFIMXLLXGTDME-UHFFFAOYSA-N

InChI

InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3

Weigh it out

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

Names and synonyms

5 names

Acetic acid, 2-cyano-, propyl ester
Acetic acid, cyano-, propyl ester
n-Propyl cyanoacetate
Cyanoacetic acid propyl ester
Propyl 2-cyanoacetate

Work with Propyl 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

Butyl cyanoacetate5459-58-579 % similar 2-Ethoxyethyl 2-cyanoacetate32804-77-668 % similar 2-Methoxyethyl cyanoacetate10258-54-567 % similar Ethyl cyanoacetate105-56-666 % similar Dipropyl succinate925-15-563 % similar 2-Methylpropyl 2-cyanoacetate13361-31-459 % similar 2-Ethylhexyl cyanoacetate13361-34-755 % similar Propyl butyrate105-66-855 % 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 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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