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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:34 UTC
Update Date2019-01-11 19:44:55 UTC
HMDB IDHMDB0032573
Secondary Accession Numbers
  • HMDB32573
Metabolite Identification
Common NameEthylparaben
DescriptionEthylparaben is found in alcoholic beverages. Ethylparaben is an antimicrobial agent, preservative. Ethylparaben is present in red wine, white wine and sak
Structure
Data?1547235895
Synonyms
ValueSource
EthylparabenKegg
Ethyl parahydroxybenzoic acidGenerator
4-(Ethoxycarbonyl)phenolHMDB
4-CarbethoxyphenolHMDB
4-Hydroxybenzoic acid ethyl esterHMDB
Aseptin aHMDB
EaseptolHMDB
Ethyl 4-hydroxybenzoateHMDB
Ethyl butexHMDB
Ethyl chemoseptHMDB
Ethyl P-hydroxybenzoateHMDB
Ethyl P-oxybenzoateHMDB
Ethyl para-hydroxybenzoateHMDB
Ethyl paraseptHMDB
Ethyl-4-hydroxybenzoateHMDB
Ethyl-P-hydroxybenzoateHMDB
Ethylparaben, inn, usanHMDB
KeloformHMDB
Mekkings eHMDB
MycoctenHMDB
Napagin aHMDB
Nipagin aHMDB
Nipazin aHMDB
P-CarbethoxyphenolHMDB
P-Hydroxybenzoate ethyl esterHMDB
P-Hydroxybenzoic acid ethyl esterHMDB
P-Hydroxybenzoic ethyl esterHMDB
Para-hydroxybenzoic acid ethyl esterHMDB
Sobrol aHMDB
Solbrol aHMDB
Tegosept eHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Nameethyl 4-hydroxybenzoate
Traditional Nameethylparaben
CAS Registry Number120-47-8
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 KeyNUVBSKCKDOMJSU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzylether
  • Benzoyl
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point116 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.88 mg/mL at 25 °CNot Available
LogP2.47Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.49 g/LALOGPS
logP2.76ALOGPS
logP2.03ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.81 m³·mol⁻¹ChemAxon
Polarizability17.23 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-2900000000-489a671c1deb7c34c07bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00y0-3900000000-c1ca8c4a3e26621c8959View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-6900000000-6a0e4e400b0c9ced0ae9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-2900000000-489a671c1deb7c34c07bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00y0-3900000000-c1ca8c4a3e26621c8959View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-6900000000-6a0e4e400b0c9ced0ae9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-7c9963244828bfd6dc09View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-2910000000-520330358fe2a32ba595View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0900000000-026024910ee96b0887cfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0900000000-9a9b6e693b1424978dceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0900000000-2e5dbef1d0fad386068fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0900000000-59447059cdee325cfc8aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014r-0900000000-3eb9e5cfcd05f833bb11View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0900000000-026024910ee96b0887cfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0900000000-9a9b6e693b1424978dceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0900000000-2e5dbef1d0fad386068fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0900000000-59447059cdee325cfc8aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0072-7900000000-2570ac4f0cac9ddf3e64View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00dj-9800000000-568849783aecc83f7c2eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-5e9f881d152f5b3fa0beView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-caa573c6bab6939082d2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0072-7900000000-2570ac4f0cac9ddf3e64View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00dj-9800000000-568849783aecc83f7c2eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-5e9f881d152f5b3fa0beView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-caa573c6bab6939082d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-5edabab1a6ee50991a47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-1900000000-608dc4a8887a0295554fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9400000000-ba68420db383fea306c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-3e62aae4552f1c87f2a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-3900000000-8afb30175a5535ef38edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-48796a631e1530fccfe2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-4900000000-890e881678f1ceddd23eView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010510
KNApSAcK IDC00033837
Chemspider ID13846749
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthylparaben
METLIN IDNot Available
PubChem Compound8434
PDB IDE4B
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .