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Sodium Butylparaben
CAS: 36457-20-2 | C11H14NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36457-20-2
Molecular Formula:
C11H14NaO3
Molecular Mass:
217.22 g/mol
Names and Synonyms:
Sodium Butylparaben
Benzoic acid, 4-hydroxy-, butyl ester, sodium salt (1:1)
Benzoic acid, 4-hydroxy-, butyl ester, sodium salt
Butyl p-hydroxybenzoate sodium salt
Butyl 4-hydroxybenzoate sodium salt
Nipabutyl sodium
p-Hydroxybenzoic acid butyl ester sodium salt
Sodium butylparaben
Identifiers:
SMILES:
CCCCOC(=O)c1ccc(O)cc1.[Na]
InChI:
InChI=1S/C11H14O3.Na/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;/h4-7,12H,2-3,8H2,1H3;
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 | 217.22 g/mol | CAS Common Chemistry |
| 217.084063588 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OCCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3.Na/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;/h4-7,12H,2-3,8H2,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=HEMWUBDOXTTXSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium butylparaben | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9683 | RDKit |
| Molar Refractivity | 59.05130000000003 | RDKit |
