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Molecule
Sodium Butylparaben
CAS: 36457-20-2 · C11H14NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36457-20-2
- Molecular Formula
- C11H14NaO3
- Molecular Mass
- 217.22 g/mol
Identifiers
CAS Registry Number
36457-20-2
SMILES
CCCCOC(=O)c1ccc(O)cc1.[Na]
InChI Key
HEMWUBDOXTTXSX-UHFFFAOYSA-N
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;
Names and Synonyms
- Sodium Butylparaben Common Name
- Benzoic acid, 4-hydroxy-, butyl ester, sodium salt (1:1) Synonym
- Benzoic acid, 4-hydroxy-, butyl ester, sodium salt Synonym
- Butyl p-hydroxybenzoate sodium salt Synonym
- Butyl 4-hydroxybenzoate sodium salt Synonym
- Nipabutyl sodium Synonym
- p-Hydroxybenzoic acid butyl ester sodium salt Synonym
- Sodium butylparaben Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.22 g/mol | CAS Common Chemistry |
| 218.228 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 217.084063588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 217.22 g/mol. Edit any field — others recompute live.
