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Molecule
Methyl Methoxyacetate
CAS: 6290-49-9 · C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6290-49-9
- Molecular Formula
- C4H8O3
- Molecular Mass
- 104.10 g/mol
Identifiers
CAS Registry Number
6290-49-9
SMILES
COCC(=O)OC
InChI Key
QRMHDGWGLNLHMN-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3
Names and Synonyms
- Methyl Methoxyacetate Synonym
- Acetic acid, 2-methoxy-, methyl ester Synonym
- Acetic acid, methoxy-, methyl ester Synonym
- Methyl methoxyacetate Synonym
- Methyl 2-methoxyacetate Synonym
- Methyl α-methoxyacetate Synonym
- Methoxyacetic acid methyl ester Synonym
- NSC 61447 Synonym
- NSC 6701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.105 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0579 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)COC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRMHDGWGLNLHMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl methoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | -0.19419999999999993 | RDKit |
| -0.1942 | RDKit | |
| Molar Refractivity | 23.89199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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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Quick conversion
MW = 104.10 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
