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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 Weight:
154.253 g/mol
Names and Synonyms:
4-Ethyl-1-Octyn-3-Ol
NSC 62119
Ethyloctynol
4-Ethyl-3-hydroxy-1-octyne
4-Ethyl-1-octyn-3-ol
1-Octyn-3-ol, 4-ethyl-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.25 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database | |
| cas-boiling-point | 91 °C @ Press: 10 Torr | Legacy Database | |
| cas-canonical-smile | C#CC(O)C(CC)CCCC | Legacy Database | |
| cas-density | 0.873 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CUUQUEAUUPYEKK-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Ethyl-1-octyn-3-ol | Legacy Database | |
| LogP | 2.1969000000000003 | RDKit | |
| Molecular | Molecular Weight | 154.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 48.14580000000003 | RDKit |
