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Molecule
3,6,9-Trioxaundecanedioic Acid
CAS: 13887-98-4 · C8H14O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13887-98-4
- Molecular Formula
- C8H14O7
- Molecular Mass
- 222.19 g/mol
Identifiers
CAS Registry Number
13887-98-4
SMILES
O=C(O)COCCOCCOCC(=O)O
InChI Key
HJZZQNLKBWJYPD-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,6,9-Trioxaundecanedioic Acid Systematic Name
- Acetic acid, 2,2′-[oxybis(2,1-ethanediyloxy)]bis- Synonym
- Acetic acid, [oxybis(ethyleneoxy)]di- Synonym
- 2,2′-[Oxybis(2,1-ethanediyloxy)]bis[acetic acid] Synonym
- 3,6,9-Trioxaundecanedioic acid Synonym
- Bis[2-(carboxymethoxy)ethyl] ether Synonym
- Tetraglycolic acid Synonym
- Diethylene glycol bis(carboxymethyl ether) Synonym
- 3,6,9-Trioxaundecane-1,11-dioic acid Synonym
- [2-{2-(Carboxymethoxy)ethoxy}ethoxy]acetic acid Synonym
- 2-(2-(Carboxymethoxy)ethoxy)ethoxyacetic acid Synonym
- 3,6,9-Trioxaundecandioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.19 g/mol | CAS Common Chemistry |
| 222.19299999999996 g/mol | RDKit | |
| 222.193 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 |
| -0.7946 | RDKit | |
| Molar Refractivity | 47.72860000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 222.073952788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 222.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O7.
