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Dimethylolpropionic Acid
CAS: 4767-03-7 | C5H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4767-03-7
Molecular Formula:
C5H10O4
Molecular Weight:
134.131 g/mol
Names and Synonyms:
Dimethylolpropionic Acid
Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-methyl-
Propionic acid, 2,2-bis(hydroxymethyl)-
3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
α,α-Dimethylolpropionic acid
2,2-Dimethylolpropionic acid
2,2-Bis(hydroxymethyl)propionic acid
α,α-Bis(hydroxymethyl)propionic acid
Dimethylolpropionic acid
Propanoic acid, 2,2-bis(hydroxymethyl)-
2,2-Bis(hydroxymethyl)propanoic acid
2,2-Bis(methylol)propionic acid
2,2-Dihydroxymethylpropanoic acid
NSC 96616
DMPA
Nikkamer PA
3-Hydroxy-2-hydroxymethyl-2-methylpropionic acid
Bis-MPA
Bis(hydroxymethyl)propionic acid
A 05150
Identifiers:
SMILES:
CC(CO)(CO)C(=O)O
InChI:
InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)
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 | 134.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.0579088 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 | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.76 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9381000000000002 | RDKit |
| molecular_mass | 134.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dimethylolpropionic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)(CO)CO None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=PTBDIHRZYDMNKB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 190 °C None | Legacy Database |
| cas-name | Dimethylolpropionic acid None | Legacy Database |
| wikipedia-name | Dimethylolpropionic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.91439999999999 | RDKit |
