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Molecule
1,8-Octanediol
CAS: 629-41-4 · C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-41-4
- Molecular Formula
- C8H18O2
- Molecular Mass
- 146.23 g/mol
Identifiers
CAS Registry Number
629-41-4
SMILES
OCCCCCCCCO
InChI Key
OEIJHBUUFURJLI-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
Names and Synonyms
- 1,8-Octanediol Systematic Name
- 1,8-Octanediol Synonym
- Octamethylene glycol Synonym
- Octane-1,8-diol Synonym
- 1,8-Dihydroxyoctane Synonym
- α,ω-Octanediol Synonym
- ω-Octanediol Synonym
- 1,8-Octamethylene glycol Synonym
- NSC 81228 Synonym
- 1,8-Octyleneglycol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.23 g/mol | CAS Common Chemistry |
| 146.23000000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,8-Octanediol | CAS Common Chemistry |
| Boiling Point | 140-150 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OEIJHBUUFURJLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 1,8-Octanediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.3115999999999999 | RDKit |
| 1.3116 | RDKit | |
| Molar Refractivity | 41.87360000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.130679816 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
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.
External Resources
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MW = 146.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O2.
