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2-Ethylhexanol
CAS: 104-76-7 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-76-7
Molecular Formula:
C8H18O
Molecular Weight:
130.231 g/mol
Names and Synonyms:
2-Ethylhexanol
Guerbet C8
G 301
Conol 10WS
NSC 9300
2-Ethyl-1-hexyl alcohol
(±)-2-Ethyl-1-hexanol
Ethylhexanol
2-Ethylhexyl alcohol
2-Ethylhexanol
2-Ethyl-1-hexanol
1-Hexanol, 2-ethyl-
Identifiers:
SMILES:
CCCCC(CC)CO
InChI:
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.231 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.135765196 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1951000000000005 | RDKit |
| molecular_mass | 130.23 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Ethylhexanol None | Legacy Database |
| cas-boiling-point | 184.34 °C None | Legacy Database |
| cas-canonical-smile | OCC(CC)CCCC None | Legacy Database |
| cas-density | 0.8344 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YIWUKEYIRIRTPP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -76 °C None | Legacy Database |
| cas-name | 2-Ethylhexanol None | Legacy Database |
| wikipedia-name | 2-Ethylhexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.3918 | RDKit |
