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Molecule
2-Octyne
CAS: 2809-67-8 · C8H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2809-67-8
- Molecular Formula
- C8H14
- Molecular Mass
- 110.20 g/mol
Identifiers
CAS Registry Number
2809-67-8
SMILES
CC#CCCCCC
InChI Key
QCQALVMFTWRCFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3
Names and Synonyms
- 2-Octyne Systematic Name
- 2-Octyne Synonym
- Methylpentylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.20 g/mol | CAS Common Chemistry |
| 110.2 g/mol | RDKit | |
| Density | 0.76 g/cm³ | CAS Common Chemistry |
| 0.7596 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Octyne | CAS Common Chemistry |
| Boiling Point | 137.6 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCQALVMFTWRCFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61.6 °C | CAS Common Chemistry |
| Name | 2-Octyne | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5900000000000007 | RDKit |
| 2.59 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 37.592 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 110.109550448 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 = 110.20 g/mol; density = 0.760 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14.
