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Molecule
Diethylene Glycol Monomethyl Ether Acetate
CAS: 629-38-9 · C7H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-38-9
- Molecular Formula
- C7H14O4
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
629-38-9
SMILES
COCCOCCOC(C)=O
InChI Key
BJINVQNEBGOMCR-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O4/c1-7(8)11-6-5-10-4-3-9-2/h3-6H2,1-2H3
Names and Synonyms
- Diethylene Glycol Monomethyl Ether Acetate Common Name
- Ethanol, 2-(2-methoxyethoxy)-, 1-acetate Synonym
- Ethanol, 2-(2-methoxyethoxy)-, acetate Synonym
- Diethylene glycol monomethyl ether acetate Synonym
- Methyl carbitol acetate Synonym
- Diethylene glycol methyl ether acetate Synonym
- 2-(2-Methoxyethoxy)ethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.185 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOCCOC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O4/c1-7(8)11-6-5-10-4-3-9-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BJINVQNEBGOMCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylene glycol monomethyl ether acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 0.2124999999999999 | RDKit |
| 0.2125 | RDKit | |
| Molar Refractivity | 39.328 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 162.089208928 g/mol | RDKit |
| Boiling Point | 85-95 °C @ 0.2 Torr | CAS Common Chemistry |
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
160
140
120
100
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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.
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MW = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O4.
