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Molecule
3-Cyclopenten-1-One
CAS: 14320-37-7 · C5H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14320-37-7
- Molecular Formula
- C5H6O
- Molecular Mass
- 82.10 g/mol
Identifiers
CAS Registry Number
14320-37-7
SMILES
O=C1CC=CC1
InChI Key
KQAVUGAZLAPNJY-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2
Names and Synonyms
- 3-Cyclopenten-1-One Systematic Name
- 3-Cyclopenten-1-one Synonym
- 3-Cyclopentenone Synonym
- Δ3-Cyclopentenone Synonym
- 1-Cyclopenten-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.10 g/mol | CAS Common Chemistry |
| 82.102 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9821 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 82.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 82.10 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O.
