2-Ethylhexyl cyanoacetate

C₁₁H₁₉NO₂CAS 13361-34-7197.28 g/mol

Open in Covalent MOL file

Ester Nitrile

Properties

Molecular formula: C₁₁H₁₉NO₂
Molar mass: 197.28 g/mol
Exact mass: 197.1416 Da
logP: 2.66Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Hazards

Warning

H290 May be corrosive to metals62% of notifiers
H315 Causes skin irritation23.4% of notifiers
H319 Causes serious eye irritation23.4% of notifiers
H335 May cause respiratory irritation22.8% of notifiers

Aggregated from 171 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

13361-34-7

SMILES

CCCCC(CC)COC(=O)CC#N

InChIKey

ZNYBQVBNSXLZNI-UHFFFAOYSA-N

InChI

InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3

Weigh it out

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

Names and synonyms

5 names

Acetic acid, 2-cyano-, 2-ethylhexyl ester
Acetic acid, cyano-, 2-ethylhexyl ester
NSC 69963
Cyanoacetic acid 2-ethylhexyl ester
2-Ethylhexyl 2-cyanoacetate

Work with 2-Ethylhexyl 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

Bis(2-ethylhexyl) adipate103-23-166 % similar Dioctyl azelate103-24-264 % similar Dioctyl sebacate122-62-364 % similar Ethylhexyl palmitate29806-73-363 % similar 2-Ethylhexyl thioglycolate7659-86-163 % similar 2-Ethylhexyl 3-mercaptopropionate50448-95-861 % similar Butyl cyanoacetate5459-58-561 % similar Propyl cyanoacetate14447-15-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4S)-4-Cyclohexyl-L-proline103201-78-1 1-Boc-4-methylenepiperidine159635-49-1 N-Boc-3-methylene-piperidine276872-89-0 Octan-2-yl cyanoacetate52688-08-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook