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Diethylene Glycol Monomethyl Ether Acetate
CAS: 629-38-9 | C7H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-38-9
Molecular Formula:
C7H14O4
Molecular Mass:
162.19 g/mol
Names and Synonyms:
Diethylene Glycol Monomethyl Ether Acetate
Ethanol, 2-(2-methoxyethoxy)-, 1-acetate
Ethanol, 2-(2-methoxyethoxy)-, acetate
Diethylene glycol monomethyl ether acetate
Methyl carbitol acetate
Diethylene glycol methyl ether acetate
2-(2-Methoxyethoxy)ethyl acetate
Identifiers:
SMILES:
COCCOCCOC(C)=O
InChI:
InChI=1S/C7H14O4/c1-7(8)11-6-5-10-4-3-9-2/h3-6H2,1-2H3
Key Properties
Boiling Point
85-95 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.185 g/mol | RDKit | |
| 162.089208928 g/mol | RDKit | |
| Boiling Point | 85-95 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.2124999999999999 | RDKit |
| Molar Refractivity | 39.328 | RDKit |
