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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 Mass:
146.23 g/mol
Names and Synonyms:
Etohexadiol
1,3-Hexanediol, 2-ethyl-
2-Ethyl-1,3-hexanediol
6-12
Ethohexadiol
2-Ethyl-3-propyl-1,3-propanediol
3-Hydroxymethyl-n-heptan-4-ol
Octylene glycol
Repellent 612
Rutgers 612
2-Ethyl-1,3-hexylene glycol
2-Ethylhexanediol
Diol-Kyowa 8
NSC 3881
2-Ethyl-1,3-dihydroxyhexane
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
Key Properties
Boiling Point
244.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
0.93 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 | 146.23 g/mol | CAS Common Chemistry |
| 146.130679816 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9325 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Etohexadiol | CAS Common Chemistry |
| Boiling Point | 244.2 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(CC)C(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWLALWYNXFYRGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | 2-Ethyl-1,3-hexanediol | CAS Common Chemistry |
| Etohexadiol | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.1659 | RDKit |
| Molar Refractivity | 41.781600000000005 | RDKit |
