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Molecule
4-Ethyl-1-Octyn-3-Ol
CAS: 5877-42-9 · C10H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5877-42-9
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
5877-42-9
SMILES
C#CC(O)C(CC)CCCC
InChI Key
CUUQUEAUUPYEKK-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3
Names and Synonyms
- 4-Ethyl-1-Octyn-3-Ol Systematic Name
- 1-Octyn-3-ol, 4-ethyl- Synonym
- 4-Ethyl-1-octyn-3-ol Synonym
- 4-Ethyl-3-hydroxy-1-octyne Synonym
- Ethyloctynol Synonym
- NSC 62119 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.873 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C#CC(O)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUUQUEAUUPYEKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethyl-1-octyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1969000000000003 | RDKit |
| 2.1969 | RDKit | |
| Molar Refractivity | 48.14580000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
| Boiling Point | 91 °C @ 10 Torr | CAS Common Chemistry |
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 = 154.25 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
