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1-Tert-Butyl-3-Hydroxyazetidine
CAS: 13156-04-2 | C7H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13156-04-2
Molecular Formula:
C7H15NO
Molecular Weight:
129.20299999999997 g/mol
Names and Synonyms:
1-Tert-Butyl-3-Hydroxyazetidine
NSC 148268
1-tert-Butyl-3-hydroxyazetidine
N-tert-Butyl-3-azetidinol
1-tert-Butyl-3-azetidinol
1-(1,1-Dimethylethyl)-3-azetidinol
3-Azetidinol, 1-tert-butyl-
3-Azetidinol, 1-(1,1-dimethylethyl)-
Identifiers:
SMILES:
CC(C)(C)N1CC(O)C1
InChI:
InChI=1S/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3
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 | 129.20299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.1153641 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 23.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4614 | RDKit |
| molecular_mass | 129.20 g/mol | Legacy Database |
| cas-canonical-smile | OC1CN(C1)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SSQMTFZAUDZFTK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45-46 °C None | Legacy Database |
| cas-name | 1-tert-Butyl-3-hydroxyazetidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.3328 | RDKit |
