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Molecule
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
Identifiers
CAS Registry Number
598-23-2
SMILES
C#CC(C)C
InChI Key
USCSRAJGJYMJFZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 68.12 g/mol | CAS Common Chemistry |
| 68.119 g/mol | RDKit | |
| Density | 0.67 g/cm³ | CAS Common Chemistry |
| 0.666 g/cm3 @ 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 |
| 1.2756 | RDKit | |
| Molar Refractivity | 23.67099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 68.062600256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 68.12 g/mol; density = 0.670 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8.
