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Propylparaben Sodium
CAS: 35285-69-9 | C10H12NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35285-69-9
Molecular Formula:
C10H12NaO3
Molecular Mass:
203.19 g/mol
Names and Synonyms:
Propylparaben Sodium
Benzoic acid, 4-hydroxy-, propyl ester, sodium salt (1:1)
Benzoic acid, 4-hydroxy-, propyl ester, sodium salt
Sodium propyl p-hydroxybenzoate
Nipasol M Sodium
Propyl p-hydroxybenzoate sodium salt
Propyl 4-hydroxybenzoate sodium salt
Propylparaben sodium
Sodium propyl paraben
Sodium propyl 4-hydroxybenzoate
Sodium 4-propoxycarbonylphenoxide
Identifiers:
SMILES:
CCCOC(=O)c1ccc(O)cc1.[Na]
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;
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 | 203.19 g/mol | CAS Common Chemistry |
| 203.19299999999998 g/mol | RDKit | |
| 203.068413524 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.43430000000003 | RDKit |
