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
2-(Ethoxycarbonyl)benzoatehmdb
2-(Ethoxycarbonyl)benzoic acidhmdb
MEtPChEBI
Phthalate monoethyl esterGenerator
Phthalic acid monoethyl esterChEBI
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
ClassificationNot classified
Ontology
Physiological effect

Health effect:

Disposition

Biological location:

Role

Industrial application:

Biological 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
EI-MSMass Spectrum (Electron Ionization)splash10-0002-3900000000-6be1b202beedc9e2f7bb2014-09-20View Spectrum
Predicted GC-MSMonoethyl phthalate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-2900000000-9485da16793404440a4dSpectrum
Predicted GC-MSMonoethyl phthalate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-7950000000-df66d7e474b2aafe512bSpectrum
Predicted GC-MSMonoethyl phthalate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00dj-0900000000-7184720c787659f6ce3f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00dj-0900000000-7caa3692e7c497a561fe2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0007-0900000000-e3be2058874e4c54fcba2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0900000000-c1875e3853edd9c77c792017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-006t-0900000000-ed9b6f54a127b19a848a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-002b-0900000000-680192921fe7c95759a42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-002b-0900000000-2659d3b8194bd70238c32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00dj-0900000000-7184720c787659f6ce3f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 55V, Negativesplash10-00dj-0900000000-7caa3692e7c497a561fe2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0007-0900000000-e3be2058874e4c54fcba2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bcac77a38e977b4d8e6f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-576d07318ff410e939e42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-0d79875f59bc643d940b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-0900000000-c173a682384a3e4ce72e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-1900000000-e831a6f904fea172c8132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-7900000000-ada3cc1476b2baa0c2222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-b49a354bdefc4b90730e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0900000000-8d53a9c546f12ecf4e332021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-1c31c607d2c356d682bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-cdd9e8d7ae56c220b5652021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-8900000000-5bb135ce61ef2c8625a82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-71521d25edc345facd862021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 50.18 MHz, CDCl3, experimental)Spectrum
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
Food Biomarker OntologyNot Available
VMH 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