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Molecule
Glyoxylic Acid Monohydrate
CAS: 563-96-2 · C2H4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 563-96-2
- Molecular Formula
- C2H4O4
- Molecular Mass
- 92.05 g/mol
Identifiers
CAS Registry Number
563-96-2
SMILES
O=C(O)C(O)O
InChI Key
GOCCREQJUBABAL-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
Names and Synonyms
- Glyoxylic Acid Monohydrate Synonym
- Acetic acid, 2,2-dihydroxy- Synonym
- Acetic acid, dihydroxy- Synonym
- 2,2-Dihydroxyacetic acid Synonym
- Acetic acid, oxo-, monohydrate Synonym
- Glyoxylic acid hydrate Synonym
- Glyoxylic acid monohydrate Synonym
- Dihydroxyacetic acid Synonym
- Glyoxalic acid monohydrate Synonym
- 2-(Oxo)acetic acid monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.05 g/mol | CAS Common Chemistry |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.70 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 129-130 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GOCCREQJUBABAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Glyoxylic acid monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | -1.6182999999999998 | RDKit |
| -1.6183 | RDKit | |
| Molar Refractivity | 15.8614 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 92.010958608 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 = 92.05 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
