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Molecule
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
Identifiers
CAS Registry Number
17265-14-4
SMILES
O=C(O)CCCCCCCCC(=O)O.[Na].[Na]
InChI Key
QFKPJTUVZHVHRZ-UHFFFAOYSA-N
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);;
Names and Synonyms
- Disodium Sebacate Synonym
- Decanedioic acid, sodium salt (1:2) Synonym
- Sebacic acid, disodium salt Synonym
- Decanedioic acid, disodium salt Synonym
- Disodium sebacate Synonym
- Sodium sebacate Synonym
- Disodium decanedioate Synonym
- SA-NA Synonym
- NS 18 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.23 g/mol | CAS Common Chemistry |
| 250.246 g/mol | chempirical lib | |
| 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 |
| 1.5148 | RDKit | |
| Molar Refractivity | 63.71560000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 248.10004761599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 248.23 g/mol. Edit any field — others recompute live.
