Octan-2-yl cyanoacetate

C₁₁H₁₉NO₂CAS 52688-08-1197.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₉NO₂
Molar mass: 197.28 g/mol
Exact mass: 197.1416 Da
logP: 2.80Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers

Aggregated from 18 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

52688-08-1

SMILES

CCCCCCC(C)OC(=O)CC#N

InChIKey

UHQCFCZBVFECRZ-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

4 names

1-Methylheptyl 2-cyanoacetate
Acetic acid, 2-cyano-, 1-methylheptyl ester
Acetic acid, cyano-, 1-methylheptyl ester
1-Methylheptyl cyanoacetate

Work with Octan-2-yl 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

1-Methylethyl 2-cyanoacetate13361-30-353 % similar Butyl cyanoacetate5459-58-553 % similar Propyl cyanoacetate14447-15-548 % similar Delta-Hexalactone823-22-347 % similar Propylene glycol dioleate105-62-447 % similar 2-Methylpropyl 2-cyanoacetate13361-31-446 % similar γ-Undecalactone104-67-645 % similar ε-Dodecalactone16429-21-345 % similar

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

Same formula

(4S)-4-Cyclohexyl-L-proline103201-78-1 2-Ethylhexyl cyanoacetate13361-34-7 1-Boc-4-methylenepiperidine159635-49-1 N-Boc-3-methylene-piperidine276872-89-0

Elsewhere

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