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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
Acetic acid, 2-methoxy-
Acetic acid, methoxy-
2-Methoxyacetic acid
Methoxyacetic acid
Methoxyethanoic acid
NSC 7300
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 90.07799999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 90.031694052 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 46.53 Ų | RDKit |
| Physical Properties | LogP | -0.2825999999999998 | RDKit |
| molecular_mass | 90.08 g/mol | Legacy Database | |
| cas-boiling-point | 203.5 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)COC | Legacy Database | |
| cas-inchi | InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) | Legacy Database | |
| cas-inchi-key | InChIKey=RMIODHQZRUFFFF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 7.7 °C | Legacy Database | |
| cas-name | Methoxyacetic acid | Legacy Database | |
| Molar | Molar Refractivity | 19.511799999999997 | RDKit |
