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1-(3-Hydroxy-1-Azetidinyl)Ethanone
CAS: 118972-96-6 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118972-96-6
Molecular Formula:
C5H9NO2
Molecular Mass:
115.13 g/mol
Names and Synonyms:
1-(3-Hydroxy-1-Azetidinyl)Ethanone
Ethanone, 1-(3-hydroxy-1-azetidinyl)-
3-Azetidinol, 1-acetyl-
1-(3-Hydroxy-1-azetidinyl)ethanone
1-(3-Hydroxyazetidin-1-yl)ethan-1-one
1-Acetyl-3-hydroxyazetidine
Identifiers:
SMILES:
CC(=O)N1CC(O)C1
InChI:
InChI=1S/C5H9NO2/c1-4(7)6-2-5(8)3-6/h5,8H,2-3H2,1H3
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 | 115.13 g/mol | CAS Common Chemistry |
| 115.13199999999999 g/mol | RDKit | |
| 115.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CC(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c1-4(7)6-2-5(8)3-6/h5,8H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSJAIVZAJZXEAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Hydroxy-1-azetidinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| LogP | -0.7906 | RDKit |
| Molar Refractivity | 28.26079999999999 | RDKit |
