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Molecule
Cyclopentanone
CAS: 120-92-3 · C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-92-3
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
120-92-3
SMILES
O=C1CCCC1
InChI Key
BGTOWKSIORTVQH-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
Names and Synonyms
- Cyclopentanone Common Name
- Cyclopentanone Synonym
- Adipic ketone Synonym
- Dumasin Synonym
- Ketocyclopentane Synonym
- Ketopentamethylene Synonym
- Adipin keton Synonym
- NSC 4122 Synonym
- 6: PN: WO2007101224 PAGE: 36 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.11800000000001 g/mol | RDKit | |
| 84.118 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.94869 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopentanone | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51.3 °C | CAS Common Chemistry |
| Name | Cyclopentanone | 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 | 1.1295 | RDKit |
| Molar Refractivity | 23.47499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
| Boiling Point | 130.6 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 84.12 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
