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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 Mass:
118.09 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)
Key Properties
Boiling Point
141-142 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
67.5 °C
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 | 118.09 g/mol | CAS Common Chemistry |
| 118.088 g/mol | RDKit | |
| 118.02660867200001 g/mol | RDKit | |
| Boiling Point | 141-142 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MLXDUYUQINCFFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5 °C | CAS Common Chemistry |
| Name | Acetoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | -0.36590000000000017 | RDKit |
| Molar Refractivity | 24.268799999999988 | RDKit |
