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Ethoxyacetic Acid
CAS: 627-03-2 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-03-2
Molecular Formula:
C4H8O3
Molecular Mass:
104.10 g/mol
Names and Synonyms:
Ethoxyacetic Acid
Acetic acid, 2-ethoxy-
Acetic acid, ethoxy-
2-Ethoxyacetic acid
Ethoxyacetic acid
Ethyloxyacetic acid
NSC 6750
3-Oxapentanoic acid
Identifiers:
SMILES:
CCOCC(=O)O
InChI:
InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
Key Properties
Boiling Point
206.5 °C
CAS Common Chemistry
Density
1.03 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 | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.047344116 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0347 g/cm3 @ Temp: 10 °C | CAS Common Chemistry | |
| Boiling Point | 206.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=YZGQDNOIGFBYKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.1075000000000001 | RDKit |
| Molar Refractivity | 24.128799999999995 | RDKit |
