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Molecule
Pentamethylcyclopentadiene
CAS: 4045-44-7 · C10H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4045-44-7
- Molecular Formula
- C10H16
- Molecular Mass
- 136.24 g/mol
Identifiers
CAS Registry Number
4045-44-7
SMILES
CC1=C(C)C(C)C(C)=C1C
InChI Key
WQIQNKQYEUMPBM-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3
Names and Synonyms
- Pentamethylcyclopentadiene Common Name
- 1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl- Synonym
- Cyclopentadiene, 1,2,3,4,5-pentamethyl- Synonym
- 1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene Synonym
- 1,2,3,4,5-Pentamethylcyclopentadiene Synonym
- Pentamethylcyclopentadiene Synonym
- NSC 222823 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.23799999999997 g/mol | RDKit | |
| 136.238 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8395 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentamethylcyclopentadiene | CAS Common Chemistry |
| Canonical SMILES | C=1(C(=C(C)C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQIQNKQYEUMPBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentamethylcyclopentadiene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.308900000000002 | RDKit |
| 3.3089 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 45.91200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 136.125200512 g/mol | RDKit |
| Boiling Point | 58.3 °C @ 13.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 136.24 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
