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Molecule
Methoxyacetic Acid
CAS: 625-45-6 · C3H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-45-6
- Molecular Formula
- C3H6O3
- Molecular Mass
- 90.08 g/mol
Identifiers
CAS Registry Number
625-45-6
SMILES
COCC(=O)O
InChI Key
RMIODHQZRUFFFF-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
Names and Synonyms
- Methoxyacetic Acid Synonym
- Acetic acid, 2-methoxy- Synonym
- Acetic acid, methoxy- Synonym
- 2-Methoxyacetic acid Synonym
- Methoxyacetic acid Synonym
- Methoxyethanoic acid Synonym
- NSC 7300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.08 g/mol | CAS Common Chemistry |
| 90.07799999999999 g/mol | RDKit | |
| 90.078 g/mol | RDKit | |
| Boiling Point | 203.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=RMIODHQZRUFFFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.7 °C | CAS Common Chemistry |
| Name | Methoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.2825999999999998 | RDKit |
| -0.2826 | RDKit | |
| Molar Refractivity | 19.511799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 90.031694052 g/mol | RDKit |
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 = 90.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O3.
