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Molecule
3-Octyne
CAS: 15232-76-5 · C8H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15232-76-5
- Molecular Formula
- C8H14
- Molecular Mass
- 110.20 g/mol
Identifiers
CAS Registry Number
15232-76-5
SMILES
CCC#CCCCC
InChI Key
UDEISTCPVNLKRJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3
Names and Synonyms
- 3-Octyne Synonym
- 3-Octyne Synonym
- 1-Ethyl-2-butylacetylene Synonym
- Ethylbutyl acetylene Synonym
- Butylethylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.20 g/mol | CAS Common Chemistry |
| 110.19999999999999 g/mol | RDKit | |
| 110.2 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7529 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 133.1 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CCCCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDEISTCPVNLKRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -103.9 °C | CAS Common Chemistry |
| Name | 3-Octyne | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | 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
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5
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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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Quick conversion
MW = 110.20 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14.
