Back to Search
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 Mass:
82.10 g/mol
Names and Synonyms:
3-Cyclopenten-1-One
3-Cyclopenten-1-one
3-Cyclopentenone
Δ3-Cyclopentenone
1-Cyclopenten-4-one
Identifiers:
SMILES:
O=C1CC=CC1
InChI:
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2
Key Properties
Boiling Point
133-135 °C
CAS Common Chemistry
Melting Point
65.3-65.6 °C @ Solvent: Ligroine
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.10 g/mol | CAS Common Chemistry |
| 82.102 g/mol | RDKit | |
| 82.041864812 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9821 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 133-135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQAVUGAZLAPNJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.3-65.6 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3-Cyclopenten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9055 | RDKit |
| Molar Refractivity | 23.380999999999993 | RDKit |
