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Ethyl Ethoxyacetate
CAS: 817-95-8 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
817-95-8
Molecular Formula:
C6H12O3
Molecular Mass:
132.16 g/mol
Names and Synonyms:
Ethyl Ethoxyacetate
Acetic acid, 2-ethoxy-, ethyl ester
Acetic acid, ethoxy-, ethyl ester
Ethoxyacetic acid ethyl ester
Ethyl ethoxyacetate
α-Ethoxyacetic acid ethyl ester
NSC 83555
2-Ethoxyaceticacid ethylester
Identifiers:
SMILES:
CCOCC(=O)OCC
InChI:
InChI=1S/C6H12O3/c1-3-8-5-6(7)9-4-2/h3-5H2,1-2H3
Key Properties
Boiling Point
158 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9754 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)COCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-3-8-5-6(7)9-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKSRFHWWBKRUKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl ethoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.586 | RDKit |
| Molar Refractivity | 33.12599999999999 | RDKit |
