Back to Search
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 Mass:
68.12 g/mol
Names and Synonyms:
3-Methyl-1-Butyne
1-Butyne, 3-methyl-
3-Methyl-1-butyne
Isopentyne
Isopropylacetylene
2-Methyl-3-butyne
3-Methylbutyne
3,3-Dimethyl-1-propyne
1-Isopentyne
Isopropylethyne
Identifiers:
SMILES:
C#CC(C)C
InChI:
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
Key Properties
Boiling Point
26.3 °C
CAS Common Chemistry
Melting Point
-89.7 °C
CAS Common Chemistry
Density
0.67 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 | 68.12 g/mol | CAS Common Chemistry |
| 68.119 g/mol | RDKit | |
| 68.062600256 g/mol | RDKit | |
| Density | 0.67 g/cm³ | CAS Common Chemistry |
| 0.666 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 26.3 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=USCSRAJGJYMJFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89.7 °C | CAS Common Chemistry |
| Name | 3-Methyl-1-butyne | 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 | 1.2755999999999998 | RDKit |
| Molar Refractivity | 23.67099999999999 | RDKit |
