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Isobutane
CAS: 75-28-5 | C4H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-28-5
Molecular Formula:
C4H10
Molecular Mass:
58.12 g/mol
Names and Synonyms:
Isobutane
Propane, 2-methyl-
2-Methylpropane
Isobutane
iso-Butane
Trimethylmethane
1,1-Dimethylethane
A 31
A 31 (hydrocarbon)
R 600a
Purifrigor Iso 2
Purifrigor Iso 2.5
Purifrigor Iso 3
Purifrigor Iso 3.5
Identifiers:
SMILES:
CC(C)C
InChI:
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
Key Properties
Boiling Point
-11.7 °C
CAS Common Chemistry
Melting Point
-138.3 °C
CAS Common Chemistry
Density
0.61 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 | 58.12 g/mol | CAS Common Chemistry |
| 58.123999999999995 g/mol | RDKit | |
| 58.07825032 g/mol | RDKit | |
| Density | 0.61 g/cm³ | CAS Common Chemistry |
| 0.61415 g/cm3 @ Temp: -29.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutane | CAS Common Chemistry |
| Boiling Point | -11.7 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -138.3 °C | CAS Common Chemistry |
| Name | Isobutane | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 1.6622999999999999 | RDKit |
| Molar Refractivity | 20.511999999999997 | RDKit |
