Back to Search
Molecule
Diethyl Sebacate
CAS: 110-40-7 · C14H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-40-7
- Molecular Formula
- C14H26O4
- Molecular Mass
- 258.36 g/mol
Identifiers
CAS Registry Number
110-40-7
SMILES
CCOC(=O)CCCCCCCCC(=O)OCC
InChI Key
ONKUXPIBXRRIDU-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
Names and Synonyms
- Diethyl Sebacate Synonym
- Decanedioic acid, 1,10-diethyl ester Synonym
- Sebacic acid, diethyl ester Synonym
- Decanedioic acid, diethyl ester Synonym
- Bisoflex DES Synonym
- Diethyl decanedioate Synonym
- Diethyl 1,10-decanedioate Synonym
- Diethyl sebacate Synonym
- Ethyl sebacate Synonym
- SDE Synonym
- NSC 8911 Synonym
- Nikkol DES-SP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.358 g/mol | RDKit | |
| Boiling Point | 305 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCCCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONKUXPIBXRRIDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5 °C | CAS Common Chemistry |
| Name | Diethyl sebacate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 3.2334000000000023 | RDKit |
| 3.2334 | RDKit | |
| Molar Refractivity | 70.20200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 258.183109312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 258.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O4.
