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Molecule
Acetoxyacetic Acid
CAS: 13831-30-6 · C4H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13831-30-6
- Molecular Formula
- C4H6O4
- Molecular Mass
- 118.09 g/mol
Identifiers
CAS Registry Number
13831-30-6
SMILES
CC(=O)OCC(=O)O
InChI Key
MLXDUYUQINCFFV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
Names and Synonyms
- Acetoxyacetic Acid Synonym
- Acetic acid, 2-(acetyloxy)- Synonym
- Glycolic acid, acetate Synonym
- Acetic acid, (acetyloxy)- Synonym
- 2-(Acetyloxy)acetic acid Synonym
- α-Acetoxyacetic acid Synonym
- 2-Hydroxyacetic acid acetate Synonym
- Acetylglycolic acid Synonym
- (Acetyloxy)acetic acid Synonym
- Acetoxyacetic acid Synonym
- O-Acetylglycolic acid Synonym
- NSC 72984 Synonym
- 2-Acetoxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.09 g/mol | CAS Common Chemistry |
| 118.088 g/mol | RDKit | |
| 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 |
| 63.6 Ų | RDKit | |
| LogP | -0.36590000000000017 | RDKit |
| -0.3659 | RDKit | |
| Molar Refractivity | 24.268799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 118.02660867200001 g/mol | RDKit |
| Boiling Point | 141-142 °C @ 12 Torr | CAS Common Chemistry |
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 = 118.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O4.
