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Sodium Methylparaben
CAS: 5026-62-0 | C8H8NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5026-62-0
Molecular Formula:
C8H8NaO3
Molecular Mass:
175.14 g/mol
Names and Synonyms:
Sodium Methylparaben
Benzoic acid, 4-hydroxy-, methyl ester, sodium salt (1:1)
Benzoic acid, p-hydroxy-, methyl ester, sodium salt
Benzoic acid, 4-hydroxy-, methyl ester, sodium salt
Sodium, (p-carboxyphenoxy)-, methyl ester
Bonomold OMNa
Preserval MS
Sodium methylparaben
Solparol
Sodium methyl p-hydroxybenzoate
Methyl p-hydroxybenzoate sodium salt
Methyl 4-hydroxybenzoate sodium salt
p-Hydroxybenzoic acid methyl ester sodium salt
Sodium 4-carbomethoxyphenolate
4-Hydroxybenzoic acid methyl ester sodium salt
Sodium p-methoxycarbonylphenoxide
Methylparaben sodium
Sodium 4-(methoxycarbonyl)phenoxide
Sodium methyl 4-hydroxybenzoate
Sodium p-methoxycarbonylphenolate
Sodium methyl para-hydroxybenzoate
Sodium nipagin
Identifiers:
SMILES:
COC(=O)c1ccc(O)cc1.[Na]
InChI:
InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,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 | 175.14 g/mol | CAS Common Chemistry |
| 175.139 g/mol | RDKit | |
| 175.037113396 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_methylparaben | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(OC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=KRCMKUNIILUXPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium methylparaben | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.798 | RDKit |
| Molar Refractivity | 45.20030000000002 | RDKit |
