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Molecule
Propane
CAS: 74-98-6 · C3H8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74-98-6
- Molecular Formula
- C3H8
- Molecular Mass
- 44.10 g/mol
Identifiers
CAS Registry Number
74-98-6
SMILES
CCC
InChI Key
ATUOYWHBWRKTHZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 44.10 g/mol | CAS Common Chemistry |
| 44.096999999999994 g/mol | RDKit | |
| 44.097 g/mol | RDKit | |
| Density | 0.59 g/cm³ | CAS Common Chemistry |
| 0.5853 g/cm3 @ -45 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propane | CAS Common Chemistry |
| Canonical SMILES | CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -189.7 °C | CAS Common Chemistry |
| Name | Propane | CAS Common Chemistry |
| Heavy Atom Count | 3 | 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 | 1.4163 | RDKit |
| 1.42 | chempirical lib | |
| Molar Refractivity | 15.965000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 44.062600255999996 g/mol | RDKit |
| Boiling Point | -42.1 °C @ 800 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 44.10 g/mol; density = 0.590 g/mL. Edit any field — others recompute live.
