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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
Names and Synonyms:
1,6-Bis(2-Methoxyethyl) Hexanedioate
Hexanedioic acid, 1,6-bis(2-methoxyethyl) ester
Adipic acid, bis(2-methoxyethyl) ester
Hexanedioic acid, bis(2-methoxyethyl) ester
Ethanol, 2-methoxy-, adipate (2:1)
1,6-Bis(2-methoxyethyl) hexanedioate
Bis(2-methoxyethyl) adipate
Di(2-methoxyethyl) adipate
NSC 7329
Identifiers:
SMILES:
COCCOC(=O)CCCCC(=O)OCCOC
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
Key Properties
Boiling Point
182-185 °C @ Press: 9 Torr
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
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 | 262.30 g/mol | CAS Common Chemistry |
| 262.3019999999999 g/mol | RDKit | |
| 262.141638424 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.045 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 182-185 °C @ Press: 9 Torr | 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 |
| Molar Refractivity | 64.13800000000005 | RDKit |
