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4-Ethyl-1-Octyn-3-Ol
CAS: 5877-42-9 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5877-42-9
Molecular Formula:
C10H18O
Molecular Mass:
154.25 g/mol
Names and Synonyms:
4-Ethyl-1-Octyn-3-Ol
1-Octyn-3-ol, 4-ethyl-
4-Ethyl-1-octyn-3-ol
4-Ethyl-3-hydroxy-1-octyne
Ethyloctynol
NSC 62119
Identifiers:
SMILES:
C#CC(O)C(CC)CCCC
InChI:
InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3
Key Properties
Boiling Point
91 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.87 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| 154.135765196 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.873 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 91 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 48.14580000000003 | RDKit |
