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(+/-)-Methyl 5-acetoxyhexanoate

Common Name

(+/-)-Methyl 5-acetoxyhexanoate Description

(+/-)-Methyl 5-acetoxyhexanoate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).(+/-)-Methyl 5-acetoxyhexanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32387 ((+/-)-Methyl 5-acetoxyhexanoate)

Synonyms

Value Source Methyl hexanoate, 5-acetoxyHMDB Methyl-5-acetoxyhexanoateHMDB

Chemical Formlia

C9H16O4 Average Molecliar Weight

188.2209 Monoisotopic Molecliar Weight

188.104859 IUPAC Name

methyl 5-(acetyloxy)hexanoate Traditional Name

methyl 5-(acetyloxy)hexanoate CAS Registry Number

35234-22-1 SMILES

COC(=O)CCCC(C)OC(C)=O

InChI Identifier

InChI=1S/C9H16O4/c1-7(13-8(2)10)5-4-6-9(11)12-3/h7H,4-6H2,1-3H3

InChI Key

XZGQJRXRXRYNRI-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=fatty aliphatic tail or organyl group and R=methyl group. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Fatty Acyls Sub Class

Fatty acid esters Direct Parent

Fatty acid methyl esters Alternative Parents

  • Methyl esters
  • Acetate salts
  • Monocarboxylic acids and derivatives
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Fatty acid methyl ester
  • Acetate salt
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • 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 Solubility4.18 mg/mLALOGPS logP1.58ALOGPS logP0.93ChemAxon logS-1.6ALOGPS pKa (Strongest Basic)-6.7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area52.6 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity46.74 m3·mol-1ChemAxon Polarizability20.19 Å3ChemAxon Number of Rings0ChemAxon 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

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available 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

    FDB009807 KNApSAcK ID

    Not Available Chemspider ID

    458691 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32387 Metagene Link

    HMDB32387 METLIN ID

    Not Available PubChem Compound

    526152 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Acetaminophen

    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: 21138246