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Bis(2-Ethoxyethyl) Adipate
CAS: 109-44-4 | C14H26O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-44-4
Molecular Formula:
C14H26O6
Molecular Mass:
290.36 g/mol
Names and Synonyms:
Bis(2-Ethoxyethyl) Adipate
Hexanedioic acid, 1,6-bis(2-ethoxyethyl) ester
Adipic acid, bis(2-ethoxyethyl) ester
Hexanedioic acid, bis(2-ethoxyethyl) ester
Ethanol, 2-ethoxy-, adipate (2:1)
Bis(2-ethoxyethyl) adipate
Bis(ethoxyethyl) adipate
NSC 6796
Di(2-ethoxyethyl)adipate
Identifiers:
SMILES:
CCOCCOC(=O)CCCCC(=O)OCCOCC
InChI:
InChI=1S/C14H26O6/c1-3-17-9-11-19-13(15)7-5-6-8-14(16)20-12-10-18-4-2/h3-12H2,1-2H3
Key Properties
Boiling Point
200-220 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.04 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 | 290.36 g/mol | CAS Common Chemistry |
| 290.356 g/mol | RDKit | |
| 290.172938552 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.042 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 200-220 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCC)CCCCC(=O)OCCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O6/c1-3-17-9-11-19-13(15)7-5-6-8-14(16)20-12-10-18-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJEMMCIKSMMBDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2-ethoxyethyl) adipate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 1.7062 | RDKit |
| Molar Refractivity | 73.37200000000006 | RDKit |
