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Acetoxyacetic Acid
CAS: 13831-30-6 | C4H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13831-30-6
Molecular Formula:
C4H6O4
Molecular Weight:
118.088 g/mol
Names and Synonyms:
Acetoxyacetic Acid
Acetic acid, 2-(acetyloxy)-
Glycolic acid, acetate
Acetic acid, (acetyloxy)-
2-(Acetyloxy)acetic acid
α-Acetoxyacetic acid
2-Hydroxyacetic acid acetate
Acetylglycolic acid
(Acetyloxy)acetic acid
Acetoxyacetic acid
O-Acetylglycolic acid
NSC 72984
2-Acetoxyacetic acid
Identifiers:
SMILES:
CC(=O)OCC(=O)O
InChI:
InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.088 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.02660867200001 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 | 1 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 | 63.60000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.36590000000000017 | RDKit |
| molecular_mass | 118.09 g/mol | Legacy Database |
| cas-boiling-point | 141-142 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)COC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=MLXDUYUQINCFFV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 67.5 °C None | Legacy Database |
| cas-name | Acetoxyacetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.268799999999988 | RDKit |
