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Trimethylolpropane
CAS: 77-99-6 | C6H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-99-6
Molecular Formula:
C6H14O3
Molecular Weight:
134.17499999999998 g/mol
Names and Synonyms:
Trimethylolpropane
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-
2-Ethyl-2-(hydroxymethyl)-1,3-propanediol
Ethyltrimethylolmethane
Propane, 1,1,1-tris(hydroxymethyl)-
TMP
1,1,1-Trimethylolpropane
1,1,1-Tris(hydroxymethyl)propane
2-Ethyl-2-(hydroxymethyl)propanediol
Ettriol
Trimethylolpropane
Tris(hydroxymethyl)propane
2,2-Bis(hydroxymethyl)-1-butanol
Ethriol
TMP (alcohol)
1,1,1-Tri(hydroxymethyl)propane
RC Crosslinker TR
NSC 3576
Addolink TR
2-(Hydroxymethyl)-2-ethyl-1,3-propanediol
T 0480
2-Ethyl-2-hydroxymethyl-1,3-propandiol
9U02
Identifiers:
SMILES:
CCC(CO)(CO)CO
InChI:
InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
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 |
|---|---|---|
| wikipedia-name | Trimethylolpropane None | Legacy Database |
| molecular_mass | 134.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trimethylolpropane None | Legacy Database |
| cas-boiling-point | 160 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | OCC(CO)(CO)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZJCCRDAZUWHFQH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 58 °C None | Legacy Database |
| cas-name | Trimethylolpropane None | Legacy Database |
| LogP | -0.6403000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.98139999999999 | RDKit |
