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Molecule
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
Identifiers
CAS Registry Number
94-96-2
SMILES
CCCC(O)C(CC)CO
InChI Key
RWLALWYNXFYRGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
Names and Synonyms
- Etohexadiol Common Name
- 1,3-Hexanediol, 2-ethyl- Synonym
- 2-Ethyl-1,3-hexanediol Synonym
- 6-12 Synonym
- Ethohexadiol Synonym
- 2-Ethyl-3-propyl-1,3-propanediol Synonym
- 3-Hydroxymethyl-n-heptan-4-ol Synonym
- Octylene glycol Synonym
- Repellent 612 Synonym
- Rutgers 612 Synonym
- 2-Ethyl-1,3-hexylene glycol Synonym
- 2-Ethylhexanediol Synonym
- Diol-Kyowa 8 Synonym
- NSC 3881 Synonym
- 2-Ethyl-1,3-dihydroxyhexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.23 g/mol | CAS Common Chemistry |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9325 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Etohexadiol | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.130679816 g/mol | RDKit |
| Boiling Point | 244.2 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 146.23 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O2.
