Back to Search
Propane
CAS: 74-98-6 | C3H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74-98-6
Molecular Formula:
C3H8
Molecular Weight:
44.096999999999994 g/mol
Names and Synonyms:
Propane
Synonym
Propane
Synonym
Dimethylmethane
Synonym
Propyl hydride
Synonym
R 290
Synonym
n-Propane
Synonym
Liquefied petroleum gas
Synonym
LPG
Synonym
HC 290
Synonym
Purifrigor P 2
Synonym
Purifrigor P 2.5
Synonym
Purifrigor P 3
Synonym
Purifrigor P 3.5
Synonym
R 280
Synonym
Identifiers:
SMILES:
CCC
InChI:
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 44.10 g/mol | Legacy Database |
| density | 0.59 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propane None | Legacy Database |
| cas-boiling-point | -42.1 °C @ Press: 800 Torr None | Legacy Database |
| cas-canonical-smile | CCC None | Legacy Database |
| cas-density | 0.5853 g/cm3 @ Temp: -45 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -189.7 °C None | Legacy Database |
| cas-name | Propane None | Legacy Database |
| wikipedia-name | Propane None | Legacy Database |
| LogP | 1.4163 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 44.096999999999994 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 44.062600255999996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.965000000000003 | RDKit |