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Trimethylolethane
CAS: 77-85-0 | C5H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-85-0
Molecular Formula:
C5H12O3
Molecular Weight:
120.148 g/mol
Names and Synonyms:
Trimethylolethane
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-
2-(Hydroxymethyl)-2-methyl-1,3-propanediol
Ethane, 1,1,1-tris(hydroxymethyl)-
Methyltrimethanolmethane
Metriol
TME
Trimet
Trimethylolethane
1,1,1-Trimethylolethane
1,1,1-Tris(hydroxymethyl)ethane
2-Methyl-2-hydroxymethyl-1,3-propanediol
1,1,1-Tris(methylol)ethane
1,1,1-Trimethanolethane
Methriol
2,2-Di(hydroxymethyl)propanol
Pentaglycerine
2,2-Bis(hydroxymethyl)-1-propanol
NSC 65581
1,1,1-Tris(hydroxylmethyl)ethane
2-Hydroxymethylene-2-methyl-1,3-propanediol
2-Hydroxymethyl-2-methylpropan-1,3-diol
Isopentanetriol
2-(Hydroxymethyl)-2-methyl-propanediol
Identifiers:
SMILES:
CC(CO)(CO)CO
InChI:
InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.148 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 60.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0304 | RDKit |
| molecular_mass | 120.15 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trimethylolethane None | Legacy Database |
| cas-boiling-point | 137 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | OCC(C)(CO)CO None | Legacy Database |
| cas-density | 1.498 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QXJQHYBHAIHNGG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 204 °C None | Legacy Database |
| cas-name | Trimethylolethane None | Legacy Database |
| wikipedia-name | Trimethylolethane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.36439999999999 | RDKit |
