Fri. Nov 22nd, 2024
Common Name

Monomethyl phthalate Description

Monomethyl phthalate is a metabolite, or breakdown product, of dimethyl phthalate, used in insect repellant, plastic, and as a rocket propellant. Structure

Synonyms

Value Source 2-(Methoxycarbonyl)benzoateHMDB 2-(Methoxycarbonyl)benzoic acidHMDB Methyl hydrogen phthalateHMDB Methyl phthalateHMDB Monomethyl 1,2-benzenedicarboxylateHMDB O-(Methoxycarbonyl)benzoateHMDB O-(Methoxycarbonyl)benzoic acidHMDB

Chemical Formlia

C9H8O4 Average Molecliar Weight

180.1574 Monoisotopic Molecliar Weight

180.042258744 IUPAC Name

2-(methoxycarbonyl)benzoic acid Traditional Name

methyl hydrogen phthalate CAS Registry Number

4376-18-5 SMILES

COC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

InChI Key

FNJSWIPFHMKRAT-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as benzoic acid esters. These are ester derivatives of benzoic acid. Kingdom

Chemical entities Super Class

Organic compounds Class

Benzenoids Sub Class

Benzene and substituted derivatives Direct Parent

Benzoic acid esters Alternative Parents

  • Benzoic acids
  • Benzoyl derivatives
  • Dicarboxylic acids and derivatives
  • Methyl esters
  • Carboxylic acids
  • Organooxygen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Benzoate ester
  • Benzoic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
  • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Detected and Quantified Origin

  • Toxin/Pollutant
  • Biofunction

    Not Available Application

    Not Available Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting Point82 – 84 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogP1.13HANSCH,C ET AL. (1995)

    Predicted Properties

    Property Value Source Water Solubility1.76 mg/mLALOGPS logP1.5ALOGPS logP1.63ChemAxon logS-2ALOGPS pKa (Strongest Acidic)3.09ChemAxon pKa (Strongest Basic)-6.9ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area63.6 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity45.34 m3·mol-1ChemAxon Polarizability16.88 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available MS

    Mass Spectrum (Electron Ionization)splash10-0ufr-9400000000-0563d9ffe58f40e5046cView in MoNA

    Biological Properties Cellliar Locations

    Not Available Biofluid Locations

  • Saliva
  • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details SalivaDetected and Quantified0.0172 uMAdlit (>18 years old)BothNormal

  • 15995852
  • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB022858 KNApSAcK ID

    Not Available Chemspider ID

    19207 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    D3 NuGOwiki Link

    HMDB02130 Metagene Link

    HMDB02130 METLIN ID

    Not Available PubChem Compound

    20392 PDB ID

    Not Available ChEBI ID

    491486

    Product: Suloctidil

    References Synthesis Reference Medonos, Vladimir; Pasek, Josef; Ruzicka, Vlastimil. Preparation of methyl phthalate by addition of dimethyl ether to phthalic anhydride. Chemicky Prumysl (1957), 7 281-5. Material Safety Data Sheet (MSDS) Download (PDF) General References
    1. Silva MJ, Reidy JA, Samandar E, Herbert AR, Needham LL, Calafat AM: Detection of phthalate metabolites in human saliva. Arch Toxicol. 2005 Nov;79(11):647-52. Epub 2005 Jul 2. [PubMed:15995852 ]
    2. Liang DW, Zhang T, Fang HH: Denitrifying degradation of dimethyl phthalate. Appl Microbiol Biotechnol. 2007 Feb;74(1):221-9. Epub 2006 Nov 10. [PubMed:17096122 ]

    PMID: 16513651

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