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Butanedioic Acid, 2-Sulfo-, 1,4-Bis(2-Methylpropyl) Ester, Sodium Salt (1:1)
CAS: 127-39-9 | C12H22NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-39-9
Molecular Formula:
C12H22NaO7S
Molecular Mass:
333.36 g/mol
Names and Synonyms:
Butanedioic Acid, 2-Sulfo-, 1,4-Bis(2-Methylpropyl) Ester, Sodium Salt (1:1)
Butanedioic acid, 2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1)
Succinic acid, sulfo-, 1,4-diisobutyl ester, sodium salt
Aerosol IB
Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt
Succinic acid, sulfo-, diisobutyl ester, S-sodium salt
Alphasol IB
Isobutyl sulfosuccinic acid monosodium salt diester
Manoxol IB
Sulfosuccinic acid diisobutyl ester sodium salt
Sodium 1,4-diisobutyl sulfosuccinate
Diisobutyl sodium sulfosuccinate
Monawet MB 70
Sodium diisobutyl sulfosuccinate
Diisobutyl 2-sulfobutane-1,4-dioate sodium salt
Monawet MB 45
Aerosol IB 45
Di-2-methylpropyl sulfosuccinate sodium salt
Monawet MB 100
Diisobutyl sodiosulfosuccinate
IB 45
Identifiers:
SMILES:
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O.[Na]
InChI:
InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);
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 | 333.36 g/mol | CAS Common Chemistry |
| 333.358 g/mol | RDKit | |
| 333.09839332399997 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OCC(C)C)CC(C(=O)OCC(C)C)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=FXZAUBIBKADOBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| LogP | 0.6505000000000001 | RDKit |
| Molar Refractivity | 77.30160000000005 | RDKit |
