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Molecule
Diglycolic Acid
CAS: 110-99-6 · C4H6O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-99-6
- Molecular Formula
- C4H6O5
- Molecular Mass
- 134.09 g/mol
Identifiers
CAS Registry Number
110-99-6
SMILES
O=C(O)COCC(=O)O
InChI Key
QEVGZEDELICMKH-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Names and Synonyms
- Diglycolic Acid Synonym
- Acetic acid, 2,2′-oxybis- Synonym
- Diglycolic acid Synonym
- Acetic acid, oxydi- Synonym
- 2,2′-Oxybis[acetic acid] Synonym
- Oxybisacetic acid Synonym
- Oxydiacetic acid Synonym
- Oxydiethanolic acid Synonym
- Bis(carboxymethyl) ether Synonym
- 2,2′-Oxydiacetic acid Synonym
- Oxodiacetic acid Synonym
- 3-Oxapentanedioic acid Synonym
- 3-Oxapentane-1,5-dioic acid Synonym
- NSC 8651 Synonym
- 2-(Carboxymethoxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.09 g/mol | CAS Common Chemistry |
| 134.08700000000002 g/mol | RDKit | |
| 134.087 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.54 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diglycolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QEVGZEDELICMKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | Diglycolic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | -0.8277999999999999 | RDKit |
| -0.8278 | RDKit | |
| Molar Refractivity | 26.090599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 134.021523292 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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Quick conversion
MW = 134.09 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O5.
