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Molecule
Butane
CAS: 106-97-8 · C4H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-97-8
- Molecular Formula
- C4H10
- Molecular Mass
- 58.12 g/mol
Identifiers
CAS Registry Number
106-97-8
SMILES
CCCC
InChI Key
IJDNQMDRQITEOD-UHFFFAOYSA-N
InChI
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
Names and Synonyms
- Butane Synonym
- Butane Synonym
- n-Butane Synonym
- Diethyl Synonym
- Liquefied petroleum gas Synonym
- LPG Synonym
- R 600 Synonym
- R 600 (alkane) Synonym
- A 21 Synonym
- HC 600 (hydrocarbon) Synonym
- HC 600 Synonym
- A 21 (blowing agent) Synonym
- A 17 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 58.12 g/mol | CAS Common Chemistry |
| 58.123999999999995 g/mol | RDKit | |
| 58.124 g/mol | RDKit | |
| Density | 0.58 g/cm³ | CAS Common Chemistry |
| 0.5788 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butane | CAS Common Chemistry |
| Boiling Point | -0.50 °C | CAS Common Chemistry |
| Canonical SMILES | CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -138.2 °C | CAS Common Chemistry |
| Name | Butane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.8064 | RDKit |
| 1.81 | chempirical lib | |
| Molar Refractivity | 20.581999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 58.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 58.12 g/mol; density = 0.580 g/mL. Edit any field — others recompute live.
