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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
Names and Synonyms:
Methylparaben
Benzoic acid, 4-hydroxy-, methyl ester
Benzoic acid, p-hydroxy-, methyl ester
p-Hydroxybenzoic acid methyl ester
Maseptol
Methylben
Methyl chemosept
Methyl p-hydroxybenzoate
Methylparaben
Methyl Parasept
Metoxyde
Moldex
Nipagin
Paridol
Preserval M
Septos
Solbrol M
Tegosept M
4-Hydroxybenzoic acid methyl ester
Methyl 4-hydroxybenzoate
p-Methoxycarbonylphenol
Methaben
p-Carbomethoxyphenol
4-(Methoxycarbonyl)phenol
Methyl Butex
Preserval
Solbrol
Nipagin M
Metaben
4-(Carbomethoxy)phenol
Metagin
Mekkings M
Killitol
Para M
E 218
E 218 (preservative)
NSC 3827
NSC 406127
Danisol M
Paraben M
4-Hydroxymethyl benzoate
Tegasept Methyl
Methyl 4-(3′-butenyloxy)benzoate
Identifiers:
SMILES:
COC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Melting Point
131 °C
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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 | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| 152.047344116 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1208 g/cm3 @ Temp: 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 | RDKit |
