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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 Weight:
152.149 g/mol
Names and Synonyms:
Methylparaben
Methyl 4-(3′-butenyloxy)benzoate
Tegasept Methyl
4-Hydroxymethyl benzoate
Paraben M
Danisol M
NSC 406127
NSC 3827
E 218 (preservative)
E 218
Para M
Killitol
Mekkings M
Metagin
4-(Carbomethoxy)phenol
Metaben
Nipagin M
Solbrol
Preserval
Methyl Butex
4-(Methoxycarbonyl)phenol
p-Carbomethoxyphenol
Methaben
p-Methoxycarbonylphenol
Methyl 4-hydroxybenzoate
4-Hydroxybenzoic acid methyl ester
Tegosept M
Solbrol M
Septos
Preserval M
Paridol
Nipagin
Moldex
Metoxyde
Methyl Parasept
Methylparaben
Methyl p-hydroxybenzoate
Methyl chemosept
Methylben
Maseptol
p-Hydroxybenzoic acid methyl ester
Benzoic acid, p-hydroxy-, methyl ester
Benzoic acid, 4-hydroxy-, methyl ester
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 152.15 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylparaben None | Legacy Database |
| cas-boiling-point | 265 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C1=CC=C(O)C=C1 None | Legacy Database |
| cas-density | 1.1208 g/cm3 @ Temp: 137.2 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LXCFILQKKLGQFO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131 °C None | Legacy Database |
| cas-name | Methylparaben None | Legacy Database |
| wikipedia-name | Methylparaben None | Legacy Database |
| LogP | 1.1788 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 152.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 152.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.446300000000015 | RDKit |
