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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 Mass:
72.15 g/mol
Names and Synonyms:
Pentane
Pentane
n-Pentane
Skellysolve A
Norpar 5S
NSC 72415
E 0121
M 004
Exxsol Pentane 80
Guchen MG 132
MG 132
Identifiers:
SMILES:
CCCCC
InChI:
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
Key Properties
Boiling Point
36.1 °C
CAS Common Chemistry
Melting Point
-129.7 °C
CAS Common Chemistry
Density
0.63 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.15 g/mol | CAS Common Chemistry |
| 72.151 g/mol | RDKit | |
| 72.093900384 g/mol | RDKit | |
| Density | 0.63 g/cm³ | CAS Common Chemistry |
| 0.62638 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentane | CAS Common Chemistry |
| Boiling Point | 36.1 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -129.7 °C | CAS Common Chemistry |
| Name | Pentane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.1965000000000003 | RDKit |
| Molar Refractivity | 25.19899999999999 | RDKit |
