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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 Mass:
106.12 g/mol
Names and Synonyms:
2-(Hydroxymethyl)-1,3-Propanediol
1,3-Propanediol, 2-(hydroxymethyl)-
2-(Hydroxymethyl)-1,3-propanediol
Tris(hydroxymethyl)methane
Trimethylolmethane
Identifiers:
SMILES:
OCC(CO)CO
InChI:
InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
Key Properties
Boiling Point
158 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
182 °C
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 | 106.12 g/mol | CAS Common Chemistry |
| 106.121 g/mol | RDKit | |
| 106.06299418 g/mol | RDKit | |
| Boiling Point | 158 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SFRDXVJWXWOTEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 2-(Hydroxymethyl)-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -1.4205000000000003 | RDKit |
| Molar Refractivity | 24.747399999999992 | RDKit |
