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Methoxyacetic Acid
CAS: 625-45-6 | C3H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-45-6
Molecular Formula:
C3H6O3
Molecular Weight:
90.07799999999999 g/mol
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
Identifiers:
SMILES:
COCC(=O)O
InChI:
InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
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 | 90.07799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2825999999999998 | RDKit |
| molecular_mass | 90.08 g/mol | Legacy Database |
| cas-boiling-point | 203.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)COC None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=RMIODHQZRUFFFF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 7.7 °C None | Legacy Database |
| cas-name | Methoxyacetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.511799999999997 | RDKit |