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2-(Hydroxymethyl)-1,3-Propanediol
CAS: 4704-94-3 | C4H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4704-94-3
Molecular Formula:
C4H10O3
Molecular Weight:
106.121 g/mol
Names and Synonyms:
2-(Hydroxymethyl)-1,3-Propanediol
Trimethylolmethane
Tris(hydroxymethyl)methane
2-(Hydroxymethyl)-1,3-propanediol
1,3-Propanediol, 2-(hydroxymethyl)-
Identifiers:
SMILES:
OCC(CO)CO
InChI:
InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
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 | 106.12 g/mol | Legacy Database |
| cas-boiling-point | 158 °C @ Press: 1.5 Torr None | Legacy Database |
| cas-canonical-smile | OCC(CO)CO None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SFRDXVJWXWOTEW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 182 °C None | Legacy Database |
| cas-name | 2-(Hydroxymethyl)-1,3-propanediol None | Legacy Database |
| LogP | -1.4205000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.747399999999992 | RDKit |
