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Molecule
Dinonyl Sebacate
CAS: 4121-16-8 · C28H54O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4121-16-8
- Molecular Formula
- C28H54O4
- Molecular Mass
- 454.74 g/mol
Identifiers
CAS Registry Number
4121-16-8
SMILES
CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
InChI Key
VNTXONBESJNLBI-UHFFFAOYSA-N
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
Names and Synonyms
- Dinonyl Sebacate Common Name
- Decanedioic acid, 1,10-dinonyl ester Synonym
- Sebacic acid, dinonyl ester Synonym
- Decanedioic acid, dinonyl ester Synonym
- Bisoflex DNS Synonym
- Dinonyl sebacate Synonym
- Di-n-Nonyl sebacate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.74 g/mol | CAS Common Chemistry |
| 454.73600000000044 g/mol | RDKit | |
| 454.736 g/mol | RDKit | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 8.694800000000006 | RDKit |
| 8.6948 | RDKit | |
| 9.41 | chempirical lib | |
| Molar Refractivity | 134.84000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 454.40221020799993 g/mol | RDKit |
| Boiling Point | 215-218 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 454.74 g/mol. Edit any field — others recompute live.
