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2-Cyclopentene-1,4-Dione
CAS: 930-60-9 | C5H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
930-60-9
Molecular Formula:
C5H4O2
Molecular Weight:
96.08500000000001 g/mol
Names and Synonyms:
2-Cyclopentene-1,4-Dione
Synonym
4-Cyclopentene-1,3-dione
Synonym
Cyclopentenedione
Synonym
Cyclopentene-3,5-dione
Synonym
Cyclopentene-1,3-dione
Synonym
2-Cyclopentene-1,4-dione
Synonym
1-Cyclopentene-3,5-dione
Synonym
NSC 155336
Synonym
2-Cyclopenten-1,4-dione
Synonym
Cyclopent-4-en-1,3-dione
Synonym
Identifiers:
SMILES:
O=C1C=CC(=O)C1
InChI:
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2
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 | 96.08 g/mol | Legacy Database |
| cas-boiling-point | 60 °C None | Legacy Database |
| cas-canonical-smile | O=C1C=CC(=O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MCFZBCCYOPSZLG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 37 °C None | Legacy Database |
| cas-name | 2-Cyclopentene-1,4-dione None | Legacy Database |
| LogP | 0.08449999999999991 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.08500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.021129368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.770999999999994 | RDKit |