Back to Search
Molecule
1,3-Cyclopentanedione
CAS: 3859-41-4 · C5H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3859-41-4
- Molecular Formula
- C5H6O2
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
3859-41-4
SMILES
O=C1CCC(=O)C1
InChI Key
LOGSONSNCYTHPS-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
Names and Synonyms
- 1,3-Cyclopentanedione Synonym
- 1,3-Cyclopentanedione Synonym
- 1,3-Cyclopentadione Synonym
- NSC 364015 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.101 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Cyclopentanedione | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOGSONSNCYTHPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | 1,3-Cyclopentanedione | 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 | 0.3085 | RDKit |
| Molar Refractivity | 23.86499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 98.036779432 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
Convert
Quick conversion
MW = 98.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O2.
