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2-Methyl-1-Buten-3-Yne
CAS: 78-80-8 | C5H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-80-8
Molecular Formula:
C5H6
Molecular Mass:
66.10 g/mol
Names and Synonyms:
2-Methyl-1-Buten-3-Yne
1-Buten-3-yne, 2-methyl-
2-Methyl-1-buten-3-yne
Isopropenylacetylene
3-Methyl-3-buten-1-yne
2-Methyl-1-butene-3-yne
2-Methylbutenyne
2-Methyl-1-butenyne
Valylene
NSC 9296
3-Methyl-3-butene-1-yne
2-Methyl-1-buten-1-yne
Identifiers:
SMILES:
C#CC(=C)C
InChI:
InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
Key Properties
Boiling Point
32 °C
CAS Common Chemistry
Melting Point
-113 °C
CAS Common Chemistry
Density
0.71 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 | 66.10 g/mol | CAS Common Chemistry |
| 66.103 g/mol | RDKit | |
| 66.046950192 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.7064 g/cm3 @ Temp: 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 |
| Molar Refractivity | 23.64699999999999 | RDKit |
