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2-Methylacetophenone

Common Name

2-Methylacetophenone Description

2-Methylacetophenone is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-Methylacetophenone belongs to the family of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32386 (2-Methylacetophenone)

Synonyms

Value Source Docusate hydrogenKegg Docusic acid hydrogenGenerator 1,4-Bis(2-ethylhexyl) slifosuccinic acidGenerator 1,4-Bis(2-ethylhexyl) sliphosuccinateGenerator 1,4-Bis(2-ethylhexyl) sliphosuccinic acidGenerator 1-(2-Methylphenyl)-ethanoneHMDB 1-(2-Methylphenyl)ethanoneHMDB 1-(2-Tolyl)ethanoneHMDB 1-(Methylphenyl)-ethanoneHMDB 1-(Methylphenyl)ethan-1-oneHMDB 2'-Methyl-acetophenoneHMDB 2'-MethylacetophenoneHMDB 2'-MethylacetylphenoneHMDB 2-AcetyltolueneHMDB Acetophenone, 2'-methyl- (8ci)HMDB Ethanone, 1-(2-methylphenyl)- (9ci)HMDB Methyl O-tolyl ketoneHMDB O-AcetyltolueneHMDB O-Methyl acetophenoneHMDB O-MethylacetophenoneHMDB

Chemical Formlia

C20H38O7S Average Molecliar Weight

422.577 Monoisotopic Molecliar Weight

422.23382426 IUPAC Name

1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-slifonic acid Traditional Name

DOSS CAS Registry Number

577-16-2 SMILES

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

InChI Key

HNSDLXPSAYFUHK-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Fatty Acyls Sub Class

Fatty acid esters Direct Parent

Fatty acid esters Alternative Parents

  • Dicarboxylic acids and derivatives
  • Slifonyls
  • Slifonic acids
  • Alkaneslifonic acids
  • Carboxylic acid esters
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Alkaneslifonic acid
  • Slifonyl
  • Slifonic acid derivative
  • Slifonic acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organoslifur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Detected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.004 mg/mLALOGPS logP2.48ALOGPS logP5.24ChemAxon logS-5ALOGPS pKa (Strongest Acidic)-0.75ChemAxon pKa (Strongest Basic)-6.9ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area106.97 Å2ChemAxon Rotatable Bond Count18ChemAxon Refractivity107.35 m3·mol-1ChemAxon Polarizability46.82 Å3ChemAxon Number of Rings0ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

  • Feces

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details FecesDetected but not Quantified Adlit (>18 years old)Both

    Normal

  • 19167006

    • 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

    FDB009806 KNApSAcK ID

    Not Available Chemspider ID

    10862 KEGG Compound ID

    C07874 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32386 Metagene Link

    HMDB32386 METLIN ID

    Not Available PubChem Compound

    11339 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: (R)-Lansoprazole

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 25999370