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Molecule
2,2′-[1,2-Ethanediylbis(Oxy)]Bis[Acetic Acid]
CAS: 23243-68-7 · C6H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23243-68-7
- Molecular Formula
- C6H10O6
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
23243-68-7
SMILES
O=C(O)COCCOCC(=O)O
InChI Key
CQWXKASOCUAEOW-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Names and Synonyms
- 2,2′-[1,2-Ethanediylbis(Oxy)]Bis[Acetic Acid] Systematic Name
- Acetic acid, 2,2′-[1,2-ethanediylbis(oxy)]bis- Synonym
- Acetic acid, (ethylenedioxy)di- Synonym
- 2,2′-[1,2-Ethanediylbis(oxy)]bis[acetic acid] Synonym
- 1,2-Bis(carboxymethoxy)ethane Synonym
- (Ethylenedioxy)diacetic acid Synonym
- 2,5-Dioxa-1,6-hexanedicarboxylic acid Synonym
- 3,6-Dioxaoctanedioic acid Synonym
- Triglycolic acid Synonym
- Ethylene bis(glycolic acid) Synonym
- 3,6-Dioxaoctane-1,8-dioic acid Synonym
- [2-(Carboxymethoxy)ethoxy]acetic acid Synonym
- NSC 8854 Synonym
- 3,6-Dioxasuberic acid Synonym
- PEG2-(CH2CO2H)2 Synonym
- 2-[2-(Carboxymethoxy)ethoxy]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COCCOCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CQWXKASOCUAEOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-71 °C | CAS Common Chemistry |
| Name | 2,2′-[1,2-Ethanediylbis(oxy)]bis[acetic acid] | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| 93.06 Ų | RDKit | |
| LogP | -0.8111999999999999 | RDKit |
| -0.8112 | RDKit | |
| Molar Refractivity | 36.9096 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 178.04773804 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.
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MW = 178.14 g/mol. Edit any field — others recompute live.
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