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1,2-Octanediol
CAS: 1117-86-8 | C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1117-86-8
Molecular Formula:
C8H18O2
Molecular Weight:
146.23 g/mol
Names and Synonyms:
1,2-Octanediol
Hydrolite 8
1,2-Octandiol
Microcare CLG
Sodiol ON-D
Dermosoft Octiol
LexGard O
NSC 71546
Caprylyl glycol
(±)-Octane-1,2-diol
7,8-Dihydroxyoctane
n-Octane-1,2-diol
1,2-Octylene glycol
1,2-Dihydroxyoctane
1,2-Octanediol
Identifiers:
SMILES:
CCCCCCC(O)CO
InChI:
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
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/1,2-Octanediol None | Legacy Database |
| cas-boiling-point | 135-136 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)CCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AEIJTFQOBWATKX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35-37 °C None | Legacy Database |
| cas-name | 1,2-Octanediol None | Legacy Database |
| wikipedia-name | 1,2-Octanediol None | Legacy Database |
| LogP | 1.3099999999999998 | 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 | 6 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 | 41.851600000000005 | RDKit |
