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1-Butene
CAS: 106-98-9 | C4H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-98-9
- Molecular Formula
- C4H8
- Molecular Mass
- 56.11 g/mol
Identifiers
CAS Registry Number
106-98-9
SMILES
C=CCC
InChI Key
VXNZUUAINFGPBY-UHFFFAOYSA-N
InChI
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
Names and Synonyms
- 1-Butene Synonym
- 1-Butene Synonym
- Butene-1 Synonym
- α-Butylene Synonym
- 1-Butylene Synonym
- Ethylethylene Synonym
- α-Butene Synonym
- 2-Butylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 56.11 g/mol | CAS Common Chemistry |
| 56.10799999999999 g/mol | RDKit | |
| 56.108 g/mol | RDKit | |
| Density | 0.58 g/cm³ | CAS Common Chemistry |
| 0.577 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Butene | CAS Common Chemistry |
| Canonical SMILES | C=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -185 °C | CAS Common Chemistry |
| Name | 1-Butene | 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 | 1.5824 | RDKit |
| 1.45 | chempirical lib | |
| Molar Refractivity | 20.487999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 56.062600255999996 g/mol | RDKit |
| Boiling Point | -6.47 °C @ 760 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
Related
Related molecules
Other compounds with formula C4H8.
