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Dinonyl Sebacate
CAS: 4121-16-8 | C28H54O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4121-16-8
Molecular Formula:
C28H54O4
Molecular Mass:
454.74 g/mol
Names and Synonyms:
Dinonyl Sebacate
Decanedioic acid, 1,10-dinonyl ester
Sebacic acid, dinonyl ester
Decanedioic acid, dinonyl ester
Bisoflex DNS
Dinonyl sebacate
Di-n-Nonyl sebacate
Identifiers:
SMILES:
CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
InChI:
InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3
Key Properties
Boiling Point
215-218 °C @ Press: 0.15 Torr
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 | 454.74 g/mol | CAS Common Chemistry |
| 454.73600000000044 g/mol | RDKit | |
| 454.40221020799993 g/mol | RDKit | |
| Boiling Point | 215-218 °C @ Press: 0.15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCC)CCCCCCCCC(=O)OCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNTXONBESJNLBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dinonyl sebacate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 25 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 8.694800000000006 | RDKit |
| Molar Refractivity | 134.84000000000003 | RDKit |
