Back to Search
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 Weight:
92.05 g/mol
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
Identifiers:
SMILES:
O=C(O)C(O)O
InChI:
InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
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 | 92.05 g/mol | Legacy Database |
| density | 1.70 g/cm³ | Legacy Database |
| cas-boiling-point | 129-130 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)O None | Legacy Database |
| cas-density | 1.70 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=GOCCREQJUBABAL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 98 °C None | Legacy Database |
| cas-name | Glyoxylic acid monohydrate None | Legacy Database |
| LogP | -1.6182999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.05 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.010958608 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.76 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.8614 | RDKit |