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Disodium Sebacate
CAS: 17265-14-4 | C10H18Na2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17265-14-4
Molecular Formula:
C10H18Na2O4
Molecular Mass:
248.23 g/mol
Names and Synonyms:
Disodium Sebacate
Decanedioic acid, sodium salt (1:2)
Sebacic acid, disodium salt
Decanedioic acid, disodium salt
Disodium sebacate
Sodium sebacate
Disodium decanedioate
SA-NA
NS 18
Identifiers:
SMILES:
O=C(O)CCCCCCCCC(=O)O.[Na].[Na]
InChI:
InChI=1S/C10H18O4.2Na/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h1-8H2,(H,11,12)(H,13,14);;
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 | 248.23 g/mol | CAS Common Chemistry |
| 248.10004761599998 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4.2Na/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h1-8H2,(H,11,12)(H,13,14);; | CAS Common Chemistry |
| InChI Key | InChIKey=QFKPJTUVZHVHRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium sebacate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.5148000000000001 | RDKit |
| Molar Refractivity | 63.71560000000003 | RDKit |
