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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 Weight:
98.101 g/mol
Names and Synonyms:
1,3-Cyclopentanedione
1,3-Cyclopentanedione
1,3-Cyclopentadione
NSC 364015
Identifiers:
SMILES:
O=C1CCC(=O)C1
InChI:
InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.101 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.036779432 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3085 | RDKit |
| molecular_mass | 98.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Cyclopentanedione None | Legacy Database |
| cas-canonical-smile | O=C1CC(=O)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LOGSONSNCYTHPS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 177 °C None | Legacy Database |
| cas-name | 1,3-Cyclopentanedione None | Legacy Database |
| wikipedia-name | 1,3-Cyclopentanedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.86499999999999 | RDKit |
