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Sodium 1-Butanesulfonate
CAS: 2386-54-1 | C4H10NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2386-54-1
Molecular Formula:
C4H10NaO3S
Molecular Mass:
161.18 g/mol
Names and Synonyms:
Sodium 1-Butanesulfonate
1-Butanesulfonic acid, sodium salt (1:1)
1-Butanesulfonic acid, sodium salt
Butylsulfonic acid sodium salt
Sodium butanesulfonate
Sodium 1-butanesulfonate
Sodium butylsulfonate
Sodium n-butylsulfonate
Identifiers:
SMILES:
CCCCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C4H10O3S.Na/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7);
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 | 161.18 g/mol | CAS Common Chemistry |
| 161.178 g/mol | RDKit | |
| 161.02483446 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3S.Na/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=ATZRRRJPVCTDKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1-butanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.29350000000000004 | RDKit |
| Molar Refractivity | 37.0776 | RDKit |
