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Diisopropyl Sebacate
CAS: 7491-02-3 | C16H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7491-02-3
Molecular Formula:
C16H30O4
Molecular Mass:
286.41 g/mol
Names and Synonyms:
Diisopropyl Sebacate
Decanedioic acid, 1,10-bis(1-methylethyl) ester
Sebacic acid, diisopropyl ester
Decanedioic acid, bis(1-methylethyl) ester
Diisopropyl sebacate
Wickenol 117
Dermol DIPS
Schercemol DIS
IPSE
Identifiers:
SMILES:
CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C
InChI:
InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3
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 | 286.41 g/mol | CAS Common Chemistry |
| 286.412 g/mol | RDKit | |
| 286.21440944 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)CCCCCCCCC(=O)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFKBBSZEQRFVSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diisopropyl sebacate | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 4.010400000000003 | RDKit |
| Molar Refractivity | 79.39200000000007 | RDKit |
