Record Information
Version1.0
Creation date2011-09-21 00:20:34 UTC
Update date2018-05-02 12:45:20 UTC
Primary IDFDB022852
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMonoethyl phthalate
DescriptionMonoethyl phthalate (mEtP) is a metabolite, or breakdown product, of diethyl phthalate, used in perfume, cologne, deodorant, soap, shampoo, lotion, and other personal care products, particularly those containing fragrance (http://www.ewg.org/sites/humantoxome/chemicals/chemical.php?chemid=100364). [HMDB]
CAS Number2306-33-4
Structure
Thumb
Synonyms
SynonymSource
MEtPChEBI
Phthalic acid monoethyl esterChEBI
Phthalate monoethyl esterGenerator
Monoethyl phthalic acidGenerator
2-(Ethoxycarbonyl)benzoateHMDB
2-(Ethoxycarbonyl)benzoic acidHMDB
14C-Monoethyl phthalateHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
logP1.77ALOGPS
logP1.99ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.09 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H10O4
IUPAC name2-(ethoxycarbonyl)benzoic acid
InChI IdentifierInChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
InChI KeyYWWHKOHZGJFMIE-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=CC=CC=C1C(O)=O
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
Classification
Description 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
  • Benzoic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2900000000-9485da16793404440a4dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-7950000000-df66d7e474b2aafe512bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00dj-0900000000-7184720c787659f6ce3fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00dj-0900000000-7caa3692e7c497a561feView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0007-0900000000-e3be2058874e4c54fcbaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0900000000-c1875e3853edd9c77c79View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-006t-0900000000-ed9b6f54a127b19a848aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-002b-0900000000-680192921fe7c95759a4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-002b-0900000000-2659d3b8194bd70238c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bcac77a38e977b4d8e6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-576d07318ff410e939e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-0d79875f59bc643d940bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-0900000000-c173a682384a3e4ce72eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-1900000000-e831a6f904fea172c813View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-7900000000-ada3cc1476b2baa0c222View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-3900000000-6be1b202beedc9e2f7bbView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID67856
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID75318
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02120
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference