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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 Weight:
58.123999999999995 g/mol
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
Identifiers:
SMILES:
CCCC
InChI:
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
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 | 58.123999999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 58.07825032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.8064 | RDKit |
| molecular_mass | 58.12 g/mol | Legacy Database |
| density | 0.58 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Butane None | Legacy Database |
| cas-boiling-point | -0.50 °C None | Legacy Database |
| cas-canonical-smile | CCCC None | Legacy Database |
| cas-density | 0.5788 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -138.2 °C None | Legacy Database |
| cas-name | Butane None | Legacy Database |
| wikipedia-name | Butane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.581999999999997 | RDKit |