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1,4-Dioxa-8-Azaspiro[4.5]Decane
CAS: 177-11-7 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
177-11-7
Molecular Formula:
C7H13NO2
Molecular Weight:
143.186 g/mol
Names and Synonyms:
1,4-Dioxa-8-Azaspiro[4.5]Decane
1,4-Dioxa-8-azaspiro[4.5]decane
4-Piperidinone, cyclic 1,2-ethanediyl acetal
4-Piperidone ethylene acetal
4,4-(Ethylenedioxy)piperidine
4-Piperidone ethylene ketal
Piperidin-4-one ethylene ketal
8-Aza-1,4-dioxaspiro[4.5]decane
4-Piperidinone ethylene acetal
Piperidin-4-one monoethylene ketal
Identifiers:
SMILES:
C1CC2(CCN1)OCCO2
InChI:
InChI=1S/C7H13NO2/c1-3-8-4-2-7(1)9-5-6-10-7/h8H,1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.186 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.49 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.11289999999999983 | RDKit |
| molecular_mass | 143.19 g/mol | Legacy Database |
| cas-boiling-point | 108-110 °C @ Press: 26 Torr None | Legacy Database |
| cas-canonical-smile | O1CCOC12CCNCC2 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO2/c1-3-8-4-2-7(1)9-5-6-10-7/h8H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KPKNTUUIEVXMOH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,4-Dioxa-8-azaspiro[4.5]decane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.7387 | RDKit |
