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Molecule
2-Cyclopentene-1,4-Dione
CAS: 930-60-9 · C5H4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 930-60-9
- Molecular Formula
- C5H4O2
- Molecular Mass
- 96.08 g/mol
Identifiers
CAS Registry Number
930-60-9
SMILES
O=C1C=CC(=O)C1
InChI Key
MCFZBCCYOPSZLG-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.08 g/mol | CAS Common Chemistry |
| 96.08500000000001 g/mol | RDKit | |
| 96.085 g/mol | RDKit | |
| Boiling Point | 60 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MCFZBCCYOPSZLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 2-Cyclopentene-1,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.08449999999999991 | RDKit |
| 0.0845 | RDKit | |
| Molar Refractivity | 23.770999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 96.021129368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 96.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O2.
