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(2-Methoxyethoxy)Acetic Acid
CAS: 16024-56-9 | C5H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16024-56-9
Molecular Formula:
C5H10O4
Molecular Mass:
134.13 g/mol
Names and Synonyms:
(2-Methoxyethoxy)Acetic Acid
Acetic acid, 2-(2-methoxyethoxy)-
Acetic acid, (2-methoxyethoxy)-
2-(2-Methoxyethoxy)acetic acid
(2-Methoxyethoxy)acetic acid
3,6-Dioxaheptanoic acid
NSC 127858
Identifiers:
SMILES:
COCCOCC(=O)O
InChI:
InChI=1S/C5H10O4/c1-8-2-3-9-4-5(6)7/h2-4H2,1H3,(H,6,7)
Key Properties
Boiling Point
121-122 °C @ Press: 4 Torr
CAS Common Chemistry
Density
1.16 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 | 134.13 g/mol | CAS Common Chemistry |
| 134.131 g/mol | RDKit | |
| 134.0579088 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1634 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 121-122 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O4/c1-8-2-3-9-4-5(6)7/h2-4H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=CLLLODNOQBVIMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Methoxyethoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | -0.26599999999999985 | RDKit |
| Molar Refractivity | 30.330799999999986 | RDKit |
