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Molecule
Cyclopentenone
CAS: 930-30-3 · C5H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 930-30-3
- Molecular Formula
- C5H6O
- Molecular Mass
- 82.10 g/mol
Identifiers
CAS Registry Number
930-30-3
SMILES
O=C1C=CCC1
InChI Key
BZKFMUIJRXWWQK-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2
Names and Synonyms
- Cyclopentenone Synonym
- 2-Cyclopenten-1-one Synonym
- Cyclopenten-3-one Synonym
- 2-Cyclopentenone Synonym
- 1-Cyclopenten-3-one Synonym
- NSC 73117 Synonym
- 1-Cyclopenten-5-one Synonym
- Cyclopent-2-en-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.10 g/mol | CAS Common Chemistry |
| 82.10200000000002 g/mol | RDKit | |
| 82.102 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.004 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopentenone | CAS Common Chemistry |
| Boiling Point | 136 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BZKFMUIJRXWWQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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
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
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MW = 82.10 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O.
