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Methyl Dimethoxyacetate
CAS: 89-91-8 | C5H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-91-8
Molecular Formula:
C5H10O4
Molecular Weight:
134.131 g/mol
Names and Synonyms:
Methyl Dimethoxyacetate
Acetic acid, 2,2-dimethoxy-, methyl ester
Glyoxylic acid, methyl ester, 2-(dimethyl acetal)
Acetic acid, dimethoxy-, methyl ester
Glyoxylic acid, methyl ester, dimethyl acetal
Methyl dimethoxyacetate
Dimethoxyacetic acid methyl ester
Methyl 2,2-dimethoxyacetate
Methyl glyoxylate dimethyl acetal
NSC 27791
2,2-Dimethoxyacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(OC)OC
InChI:
InChI=1S/C5H10O4/c1-7-4(6)5(8-2)9-3/h5H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.13 g/mol | Legacy Database |
| cas-boiling-point | 61-64 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(OC)OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O4/c1-7-4(6)5(8-2)9-3/h5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NZTCVGHPDWAALP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl dimethoxyacetate None | Legacy Database |
| LogP | -0.22170000000000023 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.0579088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.821999999999985 | RDKit |
