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Molecule
1-Octyne
CAS: 629-05-0 · C8H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-05-0
- Molecular Formula
- C8H14
- Molecular Mass
- 110.20 g/mol
Identifiers
CAS Registry Number
629-05-0
SMILES
C#CCCCCCC
InChI Key
UMIPWJGWASORKV-UHFFFAOYSA-N
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
Names and Synonyms
- 1-Octyne Systematic Name
- 1-Octyne Synonym
- 1-Octine Synonym
- Hexylacetylene Synonym
- n-Hexylacetylene Synonym
- 1-Ethynylhexane 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 | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7680 g/cm3 @ 13 °C | CAS Common Chemistry | |
| Boiling Point | 126.3 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMIPWJGWASORKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79.3 °C | CAS Common Chemistry |
| Name | 1-Octyne | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | 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 = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14.
