Record Information
Version1.0
Creation date2011-09-21 00:20:27 UTC
Update date2015-10-09 22:31:52 UTC
Primary IDFDB022844
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Ethylbenzoic acid
Description4-Ethylbenzoic acid, also known as 4-ethylbenzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on 4-Ethylbenzoic acid.
CAS Number619-64-7
Structure
Thumb
Synonyms
SynonymSource
4-EthylbenzoateGenerator
4-Ethyl-benzoic acidChEMBL, HMDB
4-Ethyl-benzoateGenerator, HMDB
4-Ethyl benzoateHMDB
4-Ethyl benzoic acidHMDB
P-EthylbenzoateHMDB
P-Ethylbenzoic acidHMDB
4-Ethyl Benzoatehmdb
4-Ethyl Benzoic acidhmdb
4-Ethylbenzoic acidhmdb
p-Ethylbenzoatehmdb
p-Ethylbenzoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP2.77ALOGPS
logP2.59ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.96 m³·mol⁻¹ChemAxon
Polarizability16.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10O2
IUPAC name4-ethylbenzoic acid
InChI IdentifierInChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChI KeyZQVKTHRQIXSMGY-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC=C(C=C1)C(O)=O
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
Classification
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Role

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Ethylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zgr-2900000000-a6c55e1ff10726219d6eSpectrum
Predicted GC-MS4-Ethylbenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-9740000000-d397b1930a5888691124Spectrum
Predicted GC-MS4-Ethylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Ethylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9100000000-c6002febf8d9e20b18e1Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9000000000-8f5e73bfed9d47597087Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-fa183983005e4e1920fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-135cd925e7b64a553a29Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdr-9500000000-e353b3cd68834e853c18Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-18bbac24af46cbcefcc6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0900000000-75e5b0e20161a23bce87Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5900000000-c901579890e312559f09Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zgi-0900000000-181611de43da75055acfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0900000000-7af2cad09c9d372b795eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-d4dcd23ea69646db3093Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e0b12c10ffeec106d759Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2900000000-f85a65689c98992c1833Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d574bdc3a98de61f467aSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID11589
ChEMBL IDCHEMBL100768
KEGG Compound IDNot Available
Pubchem Compound ID12086
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID1061
DrugBank IDNot Available
HMDB IDHMDB02097
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite ID1061
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference