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Molecule
Tartronic Acid
CAS: 80-69-3 · C3H4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-69-3
- Molecular Formula
- C3H4O5
- Molecular Mass
- 120.06 g/mol
Identifiers
CAS Registry Number
80-69-3
SMILES
O=C(O)C(O)C(=O)O
InChI Key
ROBFUDYVXSDBQM-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
Names and Synonyms
- Tartronic Acid Common Name
- Propanedioic acid, 2-hydroxy- Synonym
- Tartronic acid Synonym
- Propanedioic acid, hydroxy- Synonym
- 2-Hydroxypropanedioic acid Synonym
- Hydroxymalonic acid Synonym
- α-Hydroxymalonic acid Synonym
- Hydroxypropanedioic acid Synonym
- NSC 36171 Synonym
- 2-Hydroxymalonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.06 g/mol | CAS Common Chemistry |
| 120.05999999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tartronic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Tartronic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -1.4835 | RDKit |
| Molar Refractivity | 21.278399999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 120.005873228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 120.06 g/mol. Edit any field — others recompute live.
