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2,5-Dimethyl-2,5-Hexanediol
CAS: 110-03-2 | C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-03-2
Molecular Formula:
C8H18O2
Molecular Weight:
146.23 g/mol
Names and Synonyms:
2,5-Dimethyl-2,5-Hexanediol
2,5-Hexanediol, 2,5-dimethyl-
2,5-Dimethyl-2,5-hexanediol
1,1,4,4-Tetramethyl-1,4-butanediol
2,5-Dihydroxy-2,5-dimethylhexane
NSC 5595
2,5-Dimethylhexane-2,5-diol
Identifiers:
SMILES:
CC(C)(O)CCC(C)(C)O
InChI:
InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
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 |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 118 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | OC(C)(C)CCC(O)(C)C None | Legacy Database |
| cas-density | 0.898 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZWNMRZQYWRLGMM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 92 °C None | Legacy Database |
| cas-name | 2,5-Dimethyl-2,5-hexanediol None | Legacy Database |
| LogP | 1.3084 | 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 | 3 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 | 41.829600000000006 | RDKit |
