Back to Search
Molecule
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
Identifiers
CAS Registry Number
5026-62-0
SMILES
COC(=O)c1ccc(O)cc1.[Na]
InChI Key
KRCMKUNIILUXPF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;
Names and Synonyms
- Sodium Methylparaben Synonym
- Benzoic acid, 4-hydroxy-, methyl ester, sodium salt (1:1) Synonym
- Benzoic acid, p-hydroxy-, methyl ester, sodium salt Synonym
- Benzoic acid, 4-hydroxy-, methyl ester, sodium salt Synonym
- Sodium, (p-carboxyphenoxy)-, methyl ester Synonym
- Bonomold OMNa Synonym
- Preserval MS Synonym
- Sodium methylparaben Synonym
- Solparol Synonym
- Sodium methyl p-hydroxybenzoate Synonym
- Methyl p-hydroxybenzoate sodium salt Synonym
- Methyl 4-hydroxybenzoate sodium salt Synonym
- p-Hydroxybenzoic acid methyl ester sodium salt Synonym
- Sodium 4-carbomethoxyphenolate Synonym
- 4-Hydroxybenzoic acid methyl ester sodium salt Synonym
- Sodium p-methoxycarbonylphenoxide Synonym
- Methylparaben sodium Synonym
- Sodium 4-(methoxycarbonyl)phenoxide Synonym
- Sodium methyl 4-hydroxybenzoate Synonym
- Sodium p-methoxycarbonylphenolate Synonym
- Sodium methyl para-hydroxybenzoate Synonym
- Sodium nipagin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.14 g/mol | CAS Common Chemistry |
| 175.139 g/mol | RDKit | |
| 176.147 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 175.037113396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 175.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8NaO3.
