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Molecule
Butanedioic Acid, 2-Sulfo-, 1,4-Bis(2-Methylpropyl) Ester, Sodium Salt (1:1)
CAS: 127-39-9 · C12H22NaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-39-9
- Molecular Formula
- C12H22NaO7S
- Molecular Mass
- 333.36 g/mol
Identifiers
CAS Registry Number
127-39-9
SMILES
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O.[Na]
InChI Key
FXZAUBIBKADOBA-UHFFFAOYSA-N
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);
Names and Synonyms
- Butanedioic Acid, 2-Sulfo-, 1,4-Bis(2-Methylpropyl) Ester, Sodium Salt (1:1) Synonym
- Butanedioic acid, 2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1) Synonym
- Succinic acid, sulfo-, 1,4-diisobutyl ester, sodium salt Synonym
- Aerosol IB Synonym
- Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt Synonym
- Succinic acid, sulfo-, diisobutyl ester, S-sodium salt Synonym
- Alphasol IB Synonym
- Isobutyl sulfosuccinic acid monosodium salt diester Synonym
- Manoxol IB Synonym
- Sulfosuccinic acid diisobutyl ester sodium salt Synonym
- Sodium 1,4-diisobutyl sulfosuccinate Synonym
- Diisobutyl sodium sulfosuccinate Synonym
- Monawet MB 70 Synonym
- Sodium diisobutyl sulfosuccinate Synonym
- Diisobutyl 2-sulfobutane-1,4-dioate sodium salt Synonym
- Monawet MB 45 Synonym
- Aerosol IB 45 Synonym
- Di-2-methylpropyl sulfosuccinate sodium salt Synonym
- Monawet MB 100 Synonym
- Diisobutyl sodiosulfosuccinate Synonym
- IB 45 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.36 g/mol | CAS Common Chemistry |
| 333.358 g/mol | RDKit | |
| 334.359 g/mol | chempirical lib | |
| 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 |
| 106.97 Ų | RDKit | |
| LogP | 0.6505000000000001 | RDKit |
| 0.6505 | RDKit | |
| Molar Refractivity | 77.30160000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 333.09839332399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 333.36 g/mol. Edit any field — others recompute live.
