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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 Weight:
146.23000000000002 g/mol
Names and Synonyms:
1,8-Octanediol
1,8-Octyleneglycol
NSC 81228
1,8-Octamethylene glycol
ω-Octanediol
α,ω-Octanediol
1,8-Dihydroxyoctane
Octane-1,8-diol
Octamethylene glycol
1,8-Octanediol
Identifiers:
SMILES:
OCCCCCCCCO
InChI:
InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
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 |
| wikipedia_url | https://en.wikipedia.org/wiki/1,8-Octanediol None | Legacy Database |
| cas-boiling-point | 140-150 °C None | Legacy Database |
| cas-canonical-smile | OCCCCCCCCO None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OEIJHBUUFURJLI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 63 °C None | Legacy Database |
| cas-name | 1,8-Octanediol None | Legacy Database |
| wikipedia-name | 1,8-Octanediol None | Legacy Database |
| LogP | 1.3115999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.23000000000002 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 | 7 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 | 41.87360000000001 | RDKit |
