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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 Mass:
146.23 g/mol
Names and Synonyms:
2,2,4-Trimethyl-1,3-Pentanediol
1,3-Pentanediol, 2,2,4-trimethyl-
2,2,4-Trimethyl-1,3-pentanediol
TMPD (alcohol)
NSC 6368
Nexcoat 795
2,2,4-Trimethylpentan-1,3-diol
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
Key Properties
Boiling Point
234 °C @ Press: 737 Torr
CAS Common Chemistry
Melting Point
51-52 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.23 g/mol | CAS Common Chemistry |
| 146.130679816 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.937 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 234 °C @ Press: 737 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(C)(C)C(O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCTXKRPTIMZBJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C | CAS Common Chemistry |
| Name | 2,2,4-Trimethyl-1,3-pentanediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.0218 | RDKit |
| Molar Refractivity | 41.711600000000004 | RDKit |
