ContaminantDB: Ethylparaben

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (8)XML

Record Information

Version

1.0

Creation Date

2014-08-29 04:48:29 UTC

Update Date

2026-05-14 19:35:24 UTC

Accession Number

CHEM002938

Identification

Common Name

Ethylparaben

Class

Small Molecule

Description

Ethylparaben is found in alcoholic beverages. Ethylparaben is an antimicrobial agent, preservative. Ethylparaben is present in red wine, white wine and sake. Ethylparaben belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Food Toxin
Household Toxin
Industrial/Workplace Toxin
Metabolite
Organic Compound
Preservative
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxybenzoic acid ethyl ester	ChEBI
e-214	ChEBI
e214	ChEBI
Ethyl p-hydroxybenzoate	ChEBI
Ethyl paraben	ChEBI
Ethyl parahydroxybenzoate	ChEBI
p-Hydroxybenzoic acid ethyl ester	ChEBI
p-Oxybenzoesaeureaethylester	ChEBI
4-Hydroxybenzoate ethyl ester	Generator
Ethyl p-hydroxybenzoic acid	Generator
Ethyl parahydroxybenzoic acid	Generator
p-Hydroxybenzoate ethyl ester	Generator
4-(Ethoxycarbonyl)phenol	HMDB
4-Carbethoxyphenol	HMDB
Aseptin a	HMDB
Easeptol	HMDB
Ethyl 4-hydroxybenzoate	HMDB
Ethyl butex	HMDB
Ethyl chemosept	HMDB
Ethyl p-oxybenzoate	HMDB
Ethyl para-hydroxybenzoate	HMDB
Ethyl parasept	HMDB
Ethyl-4-hydroxybenzoate	HMDB
Ethyl-p-hydroxybenzoate	HMDB
Ethylparaben, inn, usan	HMDB
Keloform	HMDB
Mekkings e	HMDB
Mycocten	HMDB
Napagin a	HMDB
Nipagin a	HMDB
Nipazin a	HMDB
p-Carbethoxyphenol	HMDB
p-Hydroxybenzoic ethyl ester	HMDB
Para-hydroxybenzoic acid ethyl ester	HMDB
Sobrol a	HMDB
Solbrol a	HMDB
Tegosept e	HMDB
Ethylparaben	KEGG
Ethyl hydroxybenzoic acid	Generator

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

120-47-8

IUPAC Name

ethyl 4-hydroxybenzoate

Traditional Name

ethylparaben

SMILES

CCOC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

InChI Key

NUVBSKCKDOMJSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoate ester (CHEBI:86616 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	116°C
Boiling Point	Not Available
Solubility	0.885 mg/mL at 25°C

Predicted Properties

Property	Value	Source
Water Solubility	2.49 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.03	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.81 m³·mol⁻¹	ChemAxon
Polarizability	17.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-2900000000-489a671c1deb7c34c07b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00y0-3900000000-c1ca8c4a3e26621c8959	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-6900000000-6a0e4e400b0c9ced0ae9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-2900000000-489a671c1deb7c34c07b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00y0-3900000000-c1ca8c4a3e26621c8959	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-6900000000-6a0e4e400b0c9ced0ae9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3900000000-7c9963244828bfd6dc09	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2910000000-520330358fe2a32ba595	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0900000000-026024910ee96b0887cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0900000000-9a9b6e693b1424978dce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0900000000-2e5dbef1d0fad386068f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0900000000-59447059cdee325cfc8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014r-0900000000-3eb9e5cfcd05f833bb11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0900000000-026024910ee96b0887cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-0900000000-9a9b6e693b1424978dce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0900000000-2e5dbef1d0fad386068f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-0900000000-59447059cdee325cfc8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0072-7900000000-2570ac4f0cac9ddf3e64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-00dj-9800000000-568849783aecc83f7c2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-5e9f881d152f5b3fa0be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-caa573c6bab6939082d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0072-7900000000-2570ac4f0cac9ddf3e64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-00dj-9800000000-568849783aecc83f7c2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-5e9f881d152f5b3fa0be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-caa573c6bab6939082d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0900000000-f8e625a2de6fb1fb4c1c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0072-7900000000-2570ac4f0cac9ddf3e64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-5edabab1a6ee50991a47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-1900000000-608dc4a8887a0295554f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9400000000-ba68420db383fea306c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-3e62aae4552f1c87f2a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3900000000-8afb30175a5535ef38ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9400000000-48796a631e1530fccfe2	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-4900000000-890e881678f1ceddd23e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum