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Molecule
2-Methyl-1-Buten-3-Yne
CAS: 78-80-8 · C5H6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-80-8
- Molecular Formula
- C5H6
- Molecular Mass
- 66.10 g/mol
Identifiers
CAS Registry Number
78-80-8
SMILES
C#CC(=C)C
InChI Key
BOFLDKIFLIFLJA-UHFFFAOYSA-N
InChI
InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
Names and Synonyms
- 2-Methyl-1-Buten-3-Yne Systematic Name
- 1-Buten-3-yne, 2-methyl- Synonym
- 2-Methyl-1-buten-3-yne Synonym
- Isopropenylacetylene Synonym
- 3-Methyl-3-buten-1-yne Synonym
- 2-Methyl-1-butene-3-yne Synonym
- 2-Methylbutenyne Synonym
- 2-Methyl-1-butenyne Synonym
- Valylene Synonym
- NSC 9296 Synonym
- 3-Methyl-3-butene-1-yne Synonym
- 2-Methyl-1-buten-1-yne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 66.10 g/mol | CAS Common Chemistry |
| 66.103 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.7064 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 32 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOFLDKIFLIFLJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -113 °C | CAS Common Chemistry |
| Name | 2-Methyl-1-buten-3-yne | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.1957 | RDKit |
| 1.24 | chempirical lib | |
| Molar Refractivity | 23.64699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 66.046950192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 66.10 g/mol; density = 0.710 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6.
