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Cyclopentadiene
CAS: 542-92-7 | C5H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-92-7
- Molecular Formula
- C5H6
- Molecular Mass
- 66.10 g/mol
Identifiers
CAS Registry Number
542-92-7
SMILES
C1=CCC=C1
InChI Key
ZSWFCLXCOIISFI-UHFFFAOYSA-N
InChI
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
Names and Synonyms
- Cyclopentadiene Common Name
- 1,3-Cyclopentadiene Synonym
- R-Pentine Synonym
- Pentole Synonym
- Pyropentylene Synonym
- Cyclopentadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Cyclopentadiene | CAS Common Chemistry |
| Molecular Mass | 66.10 g/mol | CAS Common Chemistry |
| 66.103 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8021 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopentadiene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.5025 | RDKit |
| Molar Refractivity | 22.89699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 66.046950192 g/mol | RDKit |
| Boiling Point | 41.5-42.1 °C @ 760 Torr | CAS Common Chemistry |
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
Related
Related molecules
Other compounds with formula C5H6.
