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3-Cyclopenten-1-One
CAS: 14320-37-7 | C5H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14320-37-7
Molecular Formula:
C5H6O
Molecular Weight:
82.102 g/mol
Names and Synonyms:
3-Cyclopenten-1-One
Common Name
1-Cyclopenten-4-one
Synonym
Δ3-Cyclopentenone
Synonym
3-Cyclopentenone
Synonym
3-Cyclopenten-1-one
Synonym
Identifiers:
SMILES:
O=C1CC=CC1
InChI:
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2
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 | 82.10 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 133-135 °C None | Legacy Database |
| cas-canonical-smile | O=C1CC=CC1 None | Legacy Database |
| cas-density | 0.9821 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KQAVUGAZLAPNJY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65.3-65.6 °C @ Solvent: Ligroine None | Legacy Database |
| cas-name | 3-Cyclopenten-1-one None | Legacy Database |
| LogP | 0.9055 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 82.102 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.380999999999993 | RDKit |