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Molecule
Dipropyl Sebacate
CAS: 15419-91-7 · C16H30O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15419-91-7
- Molecular Formula
- C16H30O4
- Molecular Mass
- 286.41 g/mol
Identifiers
CAS Registry Number
15419-91-7
SMILES
CCCOC(=O)CCCCCCCCC(=O)OCCC
InChI Key
UHGPEWTZABDZCE-UHFFFAOYSA-N
InChI
InChI=1S/C16H30O4/c1-3-13-19-15(17)11-9-7-5-6-8-10-12-16(18)20-14-4-2/h3-14H2,1-2H3
Names and Synonyms
- Dipropyl Sebacate Common Name
- Decanedioic acid, 1,10-dipropyl ester Synonym
- Sebacic acid, dipropyl ester Synonym
- Decanedioic acid, dipropyl ester Synonym
- Dipropyl sebacate Synonym
- Dipropyl decanedioate Synonym
- Nikkol DIS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.41 g/mol | CAS Common Chemistry |
| 286.412 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC)CCCCCCCCC(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H30O4/c1-3-13-19-15(17)11-9-7-5-6-8-10-12-16(18)20-14-4-2/h3-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHGPEWTZABDZCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipropyl sebacate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 4.013600000000004 | RDKit |
| 4.0136 | RDKit | |
| Molar Refractivity | 79.43600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 286.21440944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 286.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H30O4.
