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Etohexadiol
CAS: 94-96-2 | C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-96-2
Molecular Formula:
C8H18O2
Molecular Weight:
146.23 g/mol
Names and Synonyms:
Etohexadiol
2-Ethyl-1,3-dihydroxyhexane
NSC 3881
Diol-Kyowa 8
2-Ethylhexanediol
2-Ethyl-1,3-hexylene glycol
Rutgers 612
Repellent 612
Octylene glycol
3-Hydroxymethyl-n-heptan-4-ol
2-Ethyl-3-propyl-1,3-propanediol
Ethohexadiol
6-12
2-Ethyl-1,3-hexanediol
1,3-Hexanediol, 2-ethyl-
Identifiers:
SMILES:
CCCC(O)C(CC)CO
InChI:
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.23 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Etohexadiol None | Legacy Database |
| cas-boiling-point | 244.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCC(CC)C(O)CCC None | Legacy Database |
| cas-density | 0.9325 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RWLALWYNXFYRGW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -40 °C None | Legacy Database |
| cas-name | 2-Ethyl-1,3-hexanediol None | Legacy Database |
| wikipedia-name | Etohexadiol None | Legacy Database |
| LogP | 1.1659 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.23 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.130679816 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.781600000000005 | RDKit |
