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Molecule
1-(3-Hydroxy-1-Azetidinyl)Ethanone
CAS: 118972-96-6 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118972-96-6
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
118972-96-6
SMILES
CC(=O)N1CC(O)C1
InChI Key
CSJAIVZAJZXEAW-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c1-4(7)6-2-5(8)3-6/h5,8H,2-3H2,1H3
Names and Synonyms
- 1-(3-Hydroxy-1-Azetidinyl)Ethanone Systematic Name
- Ethanone, 1-(3-hydroxy-1-azetidinyl)- Synonym
- 3-Azetidinol, 1-acetyl- Synonym
- 1-(3-Hydroxy-1-azetidinyl)ethanone Synonym
- 1-(3-Hydroxyazetidin-1-yl)ethan-1-one Synonym
- 1-Acetyl-3-hydroxyazetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.13199999999999 g/mol | RDKit | |
| 115.132 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 |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | -0.7906 | RDKit |
| Molar Refractivity | 28.26079999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
