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Molecule
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
Identifiers
CAS Registry Number
627-03-2
SMILES
CCOCC(=O)O
InChI Key
YZGQDNOIGFBYKF-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
Names and Synonyms
- Ethoxyacetic Acid Synonym
- Acetic acid, 2-ethoxy- Synonym
- Acetic acid, ethoxy- Synonym
- 2-Ethoxyacetic acid Synonym
- Ethoxyacetic acid Synonym
- Ethyloxyacetic acid Synonym
- NSC 6750 Synonym
- 3-Oxapentanoic acid 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 | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0347 g/cm3 @ 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 |
| 0.1075 | RDKit | |
| Molar Refractivity | 24.128799999999995 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
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.
External Resources
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MW = 104.10 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
