1-Azaspiro[4.5]decane-2,8-dione

C₉H₁₃NO₂CAS 749861-03-8167.21 g/mol

Open in Covalent MOL file

Amide Ketone Lactam

Properties

Molecular formula: C₉H₁₃NO₂
Molar mass: 167.21 g/mol
Exact mass: 167.0946 Da
logP: 0.78Crippen estimate
Polar surface area: 46.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% 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

749861-03-8

SMILES

C1CC2(CCC1=O)CCC(=O)N2

InChIKey

YYOZWKYDAIYBRI-UHFFFAOYSA-N

InChI

InChI=1S/C9H13NO2/c11-7-1-4-9(5-2-7)6-3-8(12)10-9/h1-6H2,(H,10,12)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.90 (br s, 1H), 2.33 (t, J = 7.0 Hz, 4H), 2.30 (t, J = 7.0 Hz, 2H), 2.15 (t, J = 7.0 Hz, 2H), 2.14 (t, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.5, 177.6, 70.5, 41.1, 39.0, 34.8, 28.2.

[M + H]+

[M + H]+ Calcd for C9H14NO2 168.1019

[M + Na]+

[M + Na]+ Calcd for C9H13NNaO2 190.0838

[M − H]−

[M − H]− Calcd for C9H12NO2 166.0874

Elemental analysis

Anal. Calcd for C9H13NO2: C, 64.65; H, 7.84; N, 8.38.