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3-Ethyl-2-Hydroxy-2-Cyclopenten-1-One
CAS: 21835-01-8 | C7H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21835-01-8
Molecular Formula:
C7H10O2
Molecular Weight:
126.15499999999997 g/mol
Names and Synonyms:
3-Ethyl-2-Hydroxy-2-Cyclopenten-1-One
2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-
3-Ethyl-2-hydroxy-2-cyclopenten-1-one
Ethylcyclotene
3-Ethyl-2-cyclopenten-2-ol-1-one
2-Hydroxy-3-ethyl-2-cyclopentenone
2-Hydroxy-3-ethyl-2-cyclopenten-1-one
Identifiers:
SMILES:
CCC1=C(O)C(=O)CC1
InChI:
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.15 g/mol | Legacy Database |
| cas-boiling-point | 78-80 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C(O)=C(CC)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JHWFWLUAUPZUCP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 38-40 °C None | Legacy Database |
| cas-name | 3-Ethyl-2-hydroxy-2-cyclopenten-1-one None | Legacy Database |
| LogP | 1.5714000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.15499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.06807956 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.1868 | RDKit |
