Back to Search
Diglycolic Acid
CAS: 110-99-6 | C4H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-99-6
Molecular Formula:
C4H6O5
Molecular Weight:
134.08700000000002 g/mol
Names and Synonyms:
Diglycolic Acid
Acetic acid, 2,2′-oxybis-
Diglycolic acid
Acetic acid, oxydi-
2,2′-Oxybis[acetic acid]
Oxybisacetic acid
Oxydiacetic acid
Oxydiethanolic acid
Bis(carboxymethyl) ether
2,2′-Oxydiacetic acid
Oxodiacetic acid
3-Oxapentanedioic acid
3-Oxapentane-1,5-dioic acid
NSC 8651
2-(Carboxymethoxy)acetic acid
Identifiers:
SMILES:
O=C(O)COCC(=O)O
InChI:
InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.08700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.021523292 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.83 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.8277999999999999 | RDKit |
| molecular_mass | 134.09 g/mol | Legacy Database |
| density | 1.54 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diglycolic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)COCC(=O)O None | Legacy Database |
| cas-density | 1.54 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=QEVGZEDELICMKH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 148 °C None | Legacy Database |
| cas-name | Diglycolic acid None | Legacy Database |
| wikipedia-name | Diglycolic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.090599999999995 | RDKit |
