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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
Names and Synonyms:
Glyoxylic Acid Monohydrate
Acetic acid, 2,2-dihydroxy-
Acetic acid, dihydroxy-
2,2-Dihydroxyacetic acid
Acetic acid, oxo-, monohydrate
Glyoxylic acid hydrate
Glyoxylic acid monohydrate
Dihydroxyacetic acid
Glyoxalic acid monohydrate
2-(Oxo)acetic acid monohydrate
Identifiers:
SMILES:
O=C(O)C(O)O
InChI:
InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
Key Properties
Boiling Point
129-130 °C
CAS Common Chemistry
Melting Point
98 °C
CAS Common Chemistry
Density
1.70 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.05 g/mol | CAS Common Chemistry |
| 92.010958608 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 15.8614 | RDKit |
