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Pentane
CAS: 109-66-0 | C5H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-66-0
Molecular Formula:
C5H12
Molecular Weight:
72.151 g/mol
Names and Synonyms:
Pentane
Synonym
Pentane
Synonym
n-Pentane
Synonym
Skellysolve A
Synonym
Norpar 5S
Synonym
NSC 72415
Synonym
E 0121
Synonym
M 004
Synonym
Exxsol Pentane 80
Synonym
Guchen MG 132
Synonym
MG 132
Synonym
Identifiers:
SMILES:
CCCCC
InChI:
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.151 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1965000000000003 | RDKit |
| molecular_mass | 72.15 g/mol | Legacy Database |
| density | 0.63 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pentane None | Legacy Database |
| cas-boiling-point | 36.1 °C None | Legacy Database |
| cas-canonical-smile | CCCCC None | Legacy Database |
| cas-density | 0.62638 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -129.7 °C None | Legacy Database |
| cas-name | Pentane None | Legacy Database |
| wikipedia-name | Pentane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.19899999999999 | RDKit |