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Butanedioic Acid, 2-Sulfo-, 1,4-Dioctyl Ester, Sodium Salt (1:1)
CAS: 1639-66-3 | C20H38NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1639-66-3
Molecular Formula:
C20H38NaO7S
Molecular Mass:
445.57 g/mol
Names and Synonyms:
Butanedioic Acid, 2-Sulfo-, 1,4-Dioctyl Ester, Sodium Salt (1:1)
Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1)
Succinic acid, sulfo-, 1,4-dioctyl ester, sodium salt
Butanedioic acid, sulfo-, 1,4-dioctyl ester, sodium salt
Succinic acid, sulfo-, dioctyl ester, S-sodium salt
Succinic acid, sulfo-, dioctyl ester, Na salt
Octyl alcohol, sulfosuccinate (1:2) sodium salt
Sodium di-n-octyl sulfosuccinate
MKC
Dioctyl sodiosulfosuccinate
Texapon DOS
Neocol SW 30
NSC 7779
Surfacpol 203
Sodium 1,2-bis(octyloxycarbonyl)-1-ethanesulfonate
Penetrating T
Dioctylsulfosuccinic acid sodium salt
Identifiers:
SMILES:
CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na]
InChI:
InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);
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 | 445.57 g/mol | CAS Common Chemistry |
| 445.5740000000003 g/mol | RDKit | |
| 445.22359383599996 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OCCCCCCCC)CC(C(=O)OCCCCCCCC)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25); | CAS Common Chemistry |
| InChI Key | InChIKey=CUOSYYRDANYHTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| LogP | 4.059500000000003 | RDKit |
| Molar Refractivity | 114.3776000000001 | RDKit |
