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Molecule
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
Identifiers
CAS Registry Number
104-76-7
SMILES
CCCCC(CC)CO
InChI Key
YIWUKEYIRIRTPP-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Names and Synonyms
- 2-Ethylhexanol Systematic Name
- 1-Hexanol, 2-ethyl- Synonym
- 2-Ethyl-1-hexanol Synonym
- 2-Ethylhexanol Synonym
- 2-Ethylhexyl alcohol Synonym
- Ethylhexanol Synonym
- (±)-2-Ethyl-1-hexanol Synonym
- 2-Ethyl-1-hexyl alcohol Synonym
- NSC 9300 Synonym
- Conol 10WS Synonym
- G 301 Synonym
- Guerbet C8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.23 g/mol | CAS Common Chemistry |
| 130.231 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8344 g/cm3 @ 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 |
| 2.1951 | RDKit | |
| Molar Refractivity | 40.3918 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.135765196 g/mol | RDKit |
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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 130.23 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O.
