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Molecule
Methylparaben
CAS: 99-76-3 · C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-76-3
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
99-76-3
SMILES
COC(=O)c1ccc(O)cc1
InChI Key
LXCFILQKKLGQFO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Names and Synonyms
- Methylparaben Common Name
- Benzoic acid, 4-hydroxy-, methyl ester Synonym
- Benzoic acid, p-hydroxy-, methyl ester Synonym
- p-Hydroxybenzoic acid methyl ester Synonym
- Maseptol Synonym
- Methylben Synonym
- Methyl chemosept Synonym
- Methyl p-hydroxybenzoate Synonym
- Methylparaben Synonym
- Methyl Parasept Synonym
- Metoxyde Synonym
- Moldex Synonym
- Nipagin Synonym
- Paridol Synonym
- Preserval M Synonym
- Septos Synonym
- Solbrol M Synonym
- Tegosept M Synonym
- 4-Hydroxybenzoic acid methyl ester Synonym
- Methyl 4-hydroxybenzoate Synonym
- p-Methoxycarbonylphenol Synonym
- Methaben Synonym
- p-Carbomethoxyphenol Synonym
- 4-(Methoxycarbonyl)phenol Synonym
- Methyl Butex Synonym
- Preserval Synonym
- Solbrol Synonym
- Nipagin M Synonym
- Metaben Synonym
- 4-(Carbomethoxy)phenol Synonym
- Metagin Synonym
- Mekkings M Synonym
- Killitol Synonym
- Para M Synonym
- E 218 Synonym
- E 218 (preservative) Synonym
- NSC 3827 Synonym
- NSC 406127 Synonym
- Danisol M Synonym
- Paraben M Synonym
- 4-Hydroxymethyl benzoate Synonym
- Tegasept Methyl Synonym
- Methyl 4-(3′-butenyloxy)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1208 g/cm3 @ 137.2 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylparaben | CAS Common Chemistry |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXCFILQKKLGQFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | Methylparaben | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.1788 | RDKit |
| Molar Refractivity | 39.446300000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 152.15 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
