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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.

External Resources

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

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