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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 Mass:
130.23 g/mol
Names and Synonyms:
2-Ethylhexanol
1-Hexanol, 2-ethyl-
2-Ethyl-1-hexanol
2-Ethylhexanol
2-Ethylhexyl alcohol
Ethylhexanol
(±)-2-Ethyl-1-hexanol
2-Ethyl-1-hexyl alcohol
NSC 9300
Conol 10WS
G 301
Guerbet C8
Identifiers:
SMILES:
CCCCC(CC)CO
InChI:
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Key Properties
Boiling Point
184.34 °C
CAS Common Chemistry
Melting Point
-76 °C
CAS Common Chemistry
Density
0.83 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 | 130.23 g/mol | CAS Common Chemistry |
| 130.231 g/mol | RDKit | |
| 130.135765196 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8344 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Ethylhexanol | CAS Common Chemistry |
| Boiling Point | 184.34 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YIWUKEYIRIRTPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -76 °C | CAS Common Chemistry |
| Name | 2-Ethylhexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.1951000000000005 | RDKit |
| Molar Refractivity | 40.3918 | RDKit |
