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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
Names and Synonyms:
Diethyl Sebacate
Decanedioic acid, 1,10-diethyl ester
Sebacic acid, diethyl ester
Decanedioic acid, diethyl ester
Bisoflex DES
Diethyl decanedioate
Diethyl 1,10-decanedioate
Diethyl sebacate
Ethyl sebacate
SDE
NSC 8911
Nikkol DES-SP
Identifiers:
SMILES:
CCOC(=O)CCCCCCCCC(=O)OCC
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
Key Properties
Boiling Point
305 °C
CAS Common Chemistry
Melting Point
5 °C
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 | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.183109312 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 |
| LogP | 3.2334000000000023 | RDKit |
| Molar Refractivity | 70.20200000000006 | RDKit |
