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Molecule
3,3-Dimethyl-1-Butyne
CAS: 917-92-0 · C6H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 917-92-0
- Molecular Formula
- C6H10
- Molecular Mass
- 82.15 g/mol
Identifiers
CAS Registry Number
917-92-0
SMILES
C#CC(C)(C)C
InChI Key
PPWNCLVNXGCGAF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
Names and Synonyms
- 3,3-Dimethyl-1-Butyne Synonym
- 1-Butyne, 3,3-dimethyl- Synonym
- 3,3-Dimethyl-1-butyne Synonym
- 3,3,3-Trimethylpropyne Synonym
- tert-Butylacetylene Synonym
- 3,3-Dimethylbutyne Synonym
- Neohexyne Synonym
- tert-Butylethyne Synonym
- 3,3-Dimethylbut-1-yne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.15 g/mol | CAS Common Chemistry |
| 82.14599999999999 g/mol | RDKit | |
| 82.146 g/mol | RDKit | |
| Density | 0.67 g/cm³ | CAS Common Chemistry |
| 0.6683 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 37.7 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPWNCLVNXGCGAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78.2 °C | CAS Common Chemistry |
| Name | 3,3-Dimethyl-1-butyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.6657 | RDKit |
| Molar Refractivity | 28.287999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 82.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 82.15 g/mol; density = 0.670 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10.
