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Molecule
Bis(2-Ethoxyethyl) Adipate
CAS: 109-44-4 · C14H26O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-44-4
- Molecular Formula
- C14H26O6
- Molecular Mass
- 290.36 g/mol
Identifiers
CAS Registry Number
109-44-4
SMILES
CCOCCOC(=O)CCCCC(=O)OCCOCC
InChI Key
NJEMMCIKSMMBDM-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(2-Ethoxyethyl) Adipate Synonym
- Hexanedioic acid, 1,6-bis(2-ethoxyethyl) ester Synonym
- Adipic acid, bis(2-ethoxyethyl) ester Synonym
- Hexanedioic acid, bis(2-ethoxyethyl) ester Synonym
- Ethanol, 2-ethoxy-, adipate (2:1) Synonym
- Bis(2-ethoxyethyl) adipate Synonym
- Bis(ethoxyethyl) adipate Synonym
- NSC 6796 Synonym
- Di(2-ethoxyethyl)adipate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.36 g/mol | CAS Common Chemistry |
| 290.356 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.042 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 290.172938552 g/mol | RDKit |
| Boiling Point | 200-220 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 290.36 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
