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Molecule
n-Propylcyclopentane
CAS: 2040-96-2 · C8H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2040-96-2
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
2040-96-2
SMILES
CCCC1CCCC1
InChI Key
KDIAMAVWIJYWHN-UHFFFAOYSA-N
InChI
InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3
Names and Synonyms
- n-Propylcyclopentane Synonym
- NSC 73947 Synonym
- Propylcyclopentane Synonym
- Cyclopentane, propyl- Synonym
- Propylcyclopentane Synonym
- 1-Propylcyclopentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.21600000000001 g/mol | RDKit | |
| 112.216 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7736 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | CCCC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDIAMAVWIJYWHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -117.3 °C | CAS Common Chemistry |
| Name | Propylcyclopentane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.976700000000002 | RDKit |
| 2.9767 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 36.86599999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 112.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 112.22 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
