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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 Weight:
66.103 g/mol
Names and Synonyms:
2-Methyl-1-Buten-3-Yne
Common Name
2-Methyl-1-buten-1-yne
Synonym
3-Methyl-3-butene-1-yne
Synonym
NSC 9296
Synonym
Valylene
Synonym
2-Methyl-1-butenyne
Synonym
2-Methylbutenyne
Synonym
2-Methyl-1-butene-3-yne
Synonym
3-Methyl-3-buten-1-yne
Synonym
Isopropenylacetylene
Synonym
2-Methyl-1-buten-3-yne
Synonym
1-Buten-3-yne, 2-methyl-
Synonym
Identifiers:
SMILES:
C#CC(=C)C
InChI:
InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 66.10 g/mol | Legacy Database |
| density | 0.71 g/cm³ | Legacy Database |
| cas-boiling-point | 32 °C None | Legacy Database |
| cas-canonical-smile | C#CC(=C)C None | Legacy Database |
| cas-density | 0.7064 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BOFLDKIFLIFLJA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -113 °C None | Legacy Database |
| cas-name | 2-Methyl-1-buten-3-yne None | Legacy Database |
| LogP | 1.1957 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 66.103 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 66.046950192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.64699999999999 | RDKit |