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Molecule
1,6-Bis(2-Methoxyethyl) Hexanedioate
CAS: 106-00-3 · C12H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-00-3
- Molecular Formula
- C12H22O6
- Molecular Mass
- 262.30 g/mol
Identifiers
CAS Registry Number
106-00-3
SMILES
COCCOC(=O)CCCCC(=O)OCCOC
InChI Key
GVRNUDCCYWKHMV-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O6/c1-15-7-9-17-11(13)5-3-4-6-12(14)18-10-8-16-2/h3-10H2,1-2H3
Names and Synonyms
- 1,6-Bis(2-Methoxyethyl) Hexanedioate Synonym
- Hexanedioic acid, 1,6-bis(2-methoxyethyl) ester Synonym
- Adipic acid, bis(2-methoxyethyl) ester Synonym
- Hexanedioic acid, bis(2-methoxyethyl) ester Synonym
- Ethanol, 2-methoxy-, adipate (2:1) Synonym
- 1,6-Bis(2-methoxyethyl) hexanedioate Synonym
- Bis(2-methoxyethyl) adipate Synonym
- Di(2-methoxyethyl) adipate Synonym
- NSC 7329 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.30 g/mol | CAS Common Chemistry |
| 262.3019999999999 g/mol | RDKit | |
| 262.302 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.045 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCOC)CCCCC(=O)OCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O6/c1-15-7-9-17-11(13)5-3-4-6-12(14)18-10-8-16-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVRNUDCCYWKHMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,6-Bis(2-methoxyethyl) hexanedioate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 0.9259999999999999 | RDKit |
| 0.926 | RDKit | |
| Molar Refractivity | 64.13800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 262.141638424 g/mol | RDKit |
| Boiling Point | 182-185 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
External Resources
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Quick conversion
MW = 262.30 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O6.
