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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 Mass:
129.20 g/mol
Names and Synonyms:
1-Tert-Butyl-3-Hydroxyazetidine
3-Azetidinol, 1-(1,1-dimethylethyl)-
3-Azetidinol, 1-tert-butyl-
1-(1,1-Dimethylethyl)-3-azetidinol
1-tert-Butyl-3-azetidinol
N-tert-Butyl-3-azetidinol
1-tert-Butyl-3-hydroxyazetidine
NSC 148268
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
Key Properties
Melting Point
45-46 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.20 g/mol | CAS Common Chemistry |
| 129.20299999999997 g/mol | RDKit | |
| 129.1153641 g/mol | RDKit | |
| Canonical SMILES | OC1CN(C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SSQMTFZAUDZFTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 1-tert-Butyl-3-hydroxyazetidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 0.4614 | RDKit |
| Molar Refractivity | 37.3328 | RDKit |
