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Molecule
Propylparaben Sodium
CAS: 35285-69-9 · C10H12NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35285-69-9
- Molecular Formula
- C10H12NaO3
- Molecular Mass
- 203.19 g/mol
Identifiers
CAS Registry Number
35285-69-9
SMILES
CCCOC(=O)c1ccc(O)cc1.[Na]
InChI Key
WXSLOYPZKHFWII-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;
Names and Synonyms
- Propylparaben Sodium Synonym
- Benzoic acid, 4-hydroxy-, propyl ester, sodium salt (1:1) Synonym
- Benzoic acid, 4-hydroxy-, propyl ester, sodium salt Synonym
- Sodium propyl p-hydroxybenzoate Synonym
- Nipasol M Sodium Synonym
- Propyl p-hydroxybenzoate sodium salt Synonym
- Propyl 4-hydroxybenzoate sodium salt Synonym
- Propylparaben sodium Synonym
- Sodium propyl paraben Synonym
- Sodium propyl 4-hydroxybenzoate Synonym
- Sodium 4-propoxycarbonylphenoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.19 g/mol | CAS Common Chemistry |
| 203.19299999999998 g/mol | RDKit | |
| 203.193 g/mol | RDKit | |
| 204.201 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=WXSLOYPZKHFWII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propylparaben sodium | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.5781999999999998 | RDKit |
| 1.5782 | RDKit | |
| Molar Refractivity | 54.43430000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 203.068413524 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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| 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 = 203.19 g/mol. Edit any field — others recompute live.
