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2-Butyne
CAS: 503-17-3 | C4H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-17-3
Molecular Formula:
C4H6
Molecular Weight:
54.092 g/mol
Names and Synonyms:
2-Butyne
Common Name
Dimethylacetylene
Synonym
2-Butine
Synonym
2-Butyne
Synonym
Identifiers:
SMILES:
CC#CC
InChI:
InChI=1S/C4H6/c1-3-4-2/h1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 54.092 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 54.046950192 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 | 0 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 | 1.0296 | RDKit |
| molecular_mass | 54.09 g/mol | Legacy Database |
| density | 0.69 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Butyne None | Legacy Database |
| cas-boiling-point | 26.9 °C None | Legacy Database |
| cas-canonical-smile | C(#CC)C None | Legacy Database |
| cas-density | 0.688 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6/c1-3-4-2/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XNMQEEKYCVKGBD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -32.3 °C None | Legacy Database |
| cas-name | 2-Butyne None | Legacy Database |
| wikipedia-name | 2-Butyne None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.124 | RDKit |