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Dibutyl Sebacate
CAS: 109-43-3 | C18H34O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-43-3
Molecular Formula:
C18H34O4
Molecular Mass:
314.47 g/mol
Names and Synonyms:
Dibutyl Sebacate
Decanedioic acid, 1,10-dibutyl ester
Sebacic acid, dibutyl ester
Decanedioic acid, dibutyl ester
PX 404
Bis(n-butyl) sebacate
Dibutyl sebacate
Polycizer DBS
Staflex DBS
Kodaflex DBS
Di-n-Butyl sebacate
Ergoplast SDB
Dibutyl decanedioate
Sebacic acid di-n-butyl ester
Uniflex DBS
DBS
Reomol DBS
NSC 3893
Identifiers:
SMILES:
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChI:
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
Key Properties
Boiling Point
344.5 °C
CAS Common Chemistry
Melting Point
-10 °C
CAS Common Chemistry
Density
0.94 g/cm³
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 | 314.47 g/mol | CAS Common Chemistry |
| 314.46600000000007 g/mol | RDKit | |
| 314.245709568 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9405 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibutyl_sebacate | CAS Common Chemistry |
| Boiling Point | 344.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCCCCCCCC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYGXAGIECVVIOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | Dibutyl sebacate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 4.7938000000000045 | RDKit |
| Molar Refractivity | 88.67000000000007 | RDKit |
