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Molecule
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 Mass
- 54.09 g/mol
Identifiers
CAS Registry Number
503-17-3
SMILES
CC#CC
InChI Key
XNMQEEKYCVKGBD-UHFFFAOYSA-N
InChI
InChI=1S/C4H6/c1-3-4-2/h1-2H3
Names and Synonyms
- 2-Butyne Systematic Name
- 2-Butyne Synonym
- 2-Butine Synonym
- Dimethylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 54.09 g/mol | CAS Common Chemistry |
| 54.092 g/mol | RDKit | |
| Density | 0.69 g/cm³ | CAS Common Chemistry |
| 0.688 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Butyne | CAS Common Chemistry |
| Boiling Point | 26.9 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6/c1-3-4-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNMQEEKYCVKGBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32.3 °C | CAS Common Chemistry |
| Name | 2-Butyne | 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 | 1.0296 | RDKit |
| Molar Refractivity | 19.124 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 54.046950192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 54.09 g/mol; density = 0.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6.
