Monoethyl phthalate (CHEM002921)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (3)XML
Record Information
Version1.0
Creation Date2014-08-29 04:47:26 UTC
Update Date2026-04-17 16:08:11 UTC
Accession NumberCHEM002921
Identification
Common NameMonoethyl phthalate
ClassSmall Molecule
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.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
  • T3DB toxins
Contaminant Type
  • Animal Toxin
  • Ester
  • Ether
  • Food Toxin
  • Fragrance Toxin
  • Household Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MEtPChEBI
Phthalic acid monoethyl esterChEBI
Phthalate monoethyl esterGenerator
Monoethyl phthalic acidGenerator
2-(Ethoxycarbonyl)benzoateHMDB
2-(Ethoxycarbonyl)benzoic acidHMDB
14C-Monoethyl phthalateMeSH, HMDB
Chemical FormulaC10H10O4
Average Molecular Mass194.184 g/mol
Monoisotopic Mass194.058 g/mol
CAS Registry Number2306-33-4
IUPAC Name2-(ethoxycarbonyl)benzoic acid
Traditional Name2-(ethoxycarbonyl)benzoic acid
SMILESCCOC(=O)C1=CC=CC=C1C(O)=O
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2900000000-9485da16793404440a4dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-7950000000-df66d7e474b2aafe512bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00dj-0900000000-7184720c787659f6ce3fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00dj-0900000000-7caa3692e7c497a561feSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0007-0900000000-e3be2058874e4c54fcbaSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0900000000-c1875e3853edd9c77c79Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-006t-0900000000-ed9b6f54a127b19a848aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-002b-0900000000-680192921fe7c95759a4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-002b-0900000000-2659d3b8194bd70238c3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00dj-0900000000-7184720c787659f6ce3fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 55V, Negativesplash10-00dj-0900000000-7caa3692e7c497a561feSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0007-0900000000-e3be2058874e4c54fcbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bcac77a38e977b4d8e6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-576d07318ff410e939e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-0d79875f59bc643d940bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-0900000000-c173a682384a3e4ce72eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-1900000000-e831a6f904fea172c813Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-7900000000-ada3cc1476b2baa0c222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-b49a354bdefc4b90730eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0900000000-8d53a9c546f12ecf4e33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-1c31c607d2c356d682bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-cdd9e8d7ae56c220b565Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-8900000000-5bb135ce61ef2c8625a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-71521d25edc345facd86Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-3900000000-6be1b202beedc9e2f7bbSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesMonoethyl 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.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002120
FooDB IDFDB022852
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID70973
PubChem Compound ID75318
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis Referencev. Amann, Walter. Ethyl hydrogen phthalate. Monatshefte fuer Chemie (1915), 36 505-8.
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19223940
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20185384
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20354564
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20368132
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20392686
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20493630
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20574658
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20701950
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20797930
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=20822678
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21395215
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=21429484
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=21429583
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=21440302
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=21524797
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=21575223
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=21955883
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=22054055
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=22222007
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=22262702
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=22421452
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=22498808
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=22612475
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=22770225