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Tartronic Acid
CAS: 80-69-3 | C3H4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-69-3
Molecular Formula:
C3H4O5
Molecular Weight:
120.05999999999999 g/mol
Names and Synonyms:
Tartronic Acid
2-Hydroxymalonic acid
NSC 36171
Hydroxypropanedioic acid
α-Hydroxymalonic acid
Hydroxymalonic acid
2-Hydroxypropanedioic acid
Propanedioic acid, hydroxy-
Tartronic acid
Propanedioic acid, 2-hydroxy-
Identifiers:
SMILES:
O=C(O)C(O)C(=O)O
InChI:
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
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 | 120.06 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tartronic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 157 °C None | Legacy Database |
| cas-name | Tartronic acid None | Legacy Database |
| wikipedia-name | Tartronic acid None | Legacy Database |
| LogP | -1.4835 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.05999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.005873228 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 94.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.278399999999998 | RDKit |
