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Molecule
Methyl Dimethoxyacetate
CAS: 89-91-8 · C5H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-91-8
- Molecular Formula
- C5H10O4
- Molecular Mass
- 134.13 g/mol
Identifiers
CAS Registry Number
89-91-8
SMILES
COC(=O)C(OC)OC
InChI Key
NZTCVGHPDWAALP-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O4/c1-7-4(6)5(8-2)9-3/h5H,1-3H3
Names and Synonyms
- Methyl Dimethoxyacetate Synonym
- Acetic acid, 2,2-dimethoxy-, methyl ester Synonym
- Glyoxylic acid, methyl ester, 2-(dimethyl acetal) Synonym
- Acetic acid, dimethoxy-, methyl ester Synonym
- Glyoxylic acid, methyl ester, dimethyl acetal Synonym
- Methyl dimethoxyacetate Synonym
- Dimethoxyacetic acid methyl ester Synonym
- Methyl 2,2-dimethoxyacetate Synonym
- Methyl glyoxylate dimethyl acetal Synonym
- NSC 27791 Synonym
- 2,2-Dimethoxyacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.13 g/mol | CAS Common Chemistry |
| 134.131 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O4/c1-7-4(6)5(8-2)9-3/h5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZTCVGHPDWAALP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl dimethoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | -0.22170000000000023 | RDKit |
| -0.2217 | RDKit | |
| Molar Refractivity | 29.821999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 134.0579088 g/mol | RDKit |
| Boiling Point | 61-64 °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 = 134.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O4.
