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3,6,9-Trioxaundecanedioic Acid
CAS: 13887-98-4 | C8H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13887-98-4
Molecular Formula:
C8H14O7
Molecular Mass:
222.19 g/mol
Names and Synonyms:
3,6,9-Trioxaundecanedioic Acid
Acetic acid, 2,2′-[oxybis(2,1-ethanediyloxy)]bis-
Acetic acid, [oxybis(ethyleneoxy)]di-
2,2′-[Oxybis(2,1-ethanediyloxy)]bis[acetic acid]
3,6,9-Trioxaundecanedioic acid
Bis[2-(carboxymethoxy)ethyl] ether
Tetraglycolic acid
Diethylene glycol bis(carboxymethyl ether)
3,6,9-Trioxaundecane-1,11-dioic acid
[2-{2-(Carboxymethoxy)ethoxy}ethoxy]acetic acid
2-(2-(Carboxymethoxy)ethoxy)ethoxyacetic acid
3,6,9-Trioxaundecandioic acid
Identifiers:
SMILES:
O=C(O)COCCOCCOCC(=O)O
InChI:
InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
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 | 222.19 g/mol | CAS Common Chemistry |
| 222.19299999999996 g/mol | RDKit | |
| 222.073952788 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COCCOCCOCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HJZZQNLKBWJYPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6,9-Trioxaundecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.29 Ų | RDKit |
| LogP | -0.7945999999999991 | RDKit |
| Molar Refractivity | 47.72860000000003 | RDKit |
