Back to Search
2,2,4-Trimethyl-1,3-Pentanediol
CAS: 144-19-4 | C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144-19-4
Molecular Formula:
C8H18O2
Molecular Weight:
146.23 g/mol
Names and Synonyms:
2,2,4-Trimethyl-1,3-Pentanediol
2,2,4-Trimethylpentan-1,3-diol
Nexcoat 795
NSC 6368
TMPD (alcohol)
2,2,4-Trimethyl-1,3-pentanediol
1,3-Pentanediol, 2,2,4-trimethyl-
Identifiers:
SMILES:
CC(C)C(O)C(C)(C)CO
InChI:
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0218 | RDKit |
| molecular_mass | 146.23 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 234 °C @ Press: 737 Torr None | Legacy Database |
| cas-canonical-smile | OCC(C)(C)C(O)C(C)C None | Legacy Database |
| cas-density | 0.937 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JCTXKRPTIMZBJT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 51-52 °C None | Legacy Database |
| cas-name | 2,2,4-Trimethyl-1,3-pentanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.711600000000004 | RDKit |
