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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 Weight:
134.131 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)
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 134.13 g/mol | Legacy Database |
density | 1.16 g/cm³ | Legacy Database |
cas-boiling-point | 121-122 °C @ Press: 4 Torr None | Legacy Database |
cas-canonical-smile | O=C(O)COCCOC None | Legacy Database |
cas-density | 1.1634 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H10O4/c1-8-2-3-9-4-5(6)7/h2-4H2,1H3,(H,6,7) None | Legacy Database |
cas-inchi-key | InChIKey=CLLLODNOQBVIMS-UHFFFAOYSA-N None | Legacy Database |
cas-name | (2-Methoxyethoxy)acetic acid None | Legacy Database |
LogP | -0.26599999999999985 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 134.131 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.0579088 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 5 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 30.330799999999986 | RDKit |