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Molecule
1-Tert-Butyl-3-Hydroxyazetidine
CAS: 13156-04-2 · C7H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13156-04-2
- Molecular Formula
- C7H15NO
- Molecular Mass
- 129.20 g/mol
Identifiers
CAS Registry Number
13156-04-2
SMILES
CC(C)(C)N1CC(O)C1
InChI Key
SSQMTFZAUDZFTK-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3
Names and Synonyms
- 1-Tert-Butyl-3-Hydroxyazetidine Systematic Name
- 3-Azetidinol, 1-(1,1-dimethylethyl)- Synonym
- 3-Azetidinol, 1-tert-butyl- Synonym
- 1-(1,1-Dimethylethyl)-3-azetidinol Synonym
- 1-tert-Butyl-3-azetidinol Synonym
- N-tert-Butyl-3-azetidinol Synonym
- 1-tert-Butyl-3-hydroxyazetidine Synonym
- NSC 148268 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.20 g/mol | CAS Common Chemistry |
| 129.20299999999997 g/mol | RDKit | |
| 129.203 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 |
| 23.24 Ų | chempirical lib | |
| LogP | 0.4614 | RDKit |
| Molar Refractivity | 37.3328 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 129.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO.
