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3-Methyl-1-Butyne
CAS: 598-23-2 | C5H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-23-2
Molecular Formula:
C5H8
Molecular Weight:
68.119 g/mol
Names and Synonyms:
3-Methyl-1-Butyne
Synonym
1-Butyne, 3-methyl-
Synonym
3-Methyl-1-butyne
Synonym
Isopentyne
Synonym
Isopropylacetylene
Synonym
2-Methyl-3-butyne
Synonym
3-Methylbutyne
Synonym
3,3-Dimethyl-1-propyne
Synonym
1-Isopentyne
Synonym
Isopropylethyne
Synonym
Identifiers:
SMILES:
C#CC(C)C
InChI:
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
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 |
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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 | 68.119 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 68.062600256 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2755999999999998 | RDKit |
| molecular_mass | 68.12 g/mol | Legacy Database |
| density | 0.67 g/cm³ | Legacy Database |
| cas-boiling-point | 26.3 °C None | Legacy Database |
| cas-canonical-smile | C#CC(C)C None | Legacy Database |
| cas-density | 0.666 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=USCSRAJGJYMJFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -89.7 °C None | Legacy Database |
| cas-name | 3-Methyl-1-butyne None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.67099999999999 | RDKit |