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3-Methylhexanal

Common Name

3-Methylhexanal Description

3-Methylhexanal is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).3-Methylhexanal belongs to the family of Medium-chain Aldehydes. These are An aldehyde with a chain length containing between 6 and 12 carbon atoms. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32405 (3-Methylhexanal)

Synonyms

Value Source 3-Methyl-hexanalHMDB

Chemical Formlia

C7H14O Average Molecliar Weight

114.1855 Monoisotopic Molecliar Weight

114.10446507 IUPAC Name

3-methylhexanal Traditional Name

hexanal, 3-methyl- CAS Registry Number

19269-28-4 SMILES

CCCC(C)CC=O

InChI Identifier

InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3

InChI Key

ZSJUABCTGCNBPF-UHFFFAOYSA-N Chemical Taxonomy Classification

Not classified Ontology Status

Detected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • 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 Solubility1.85 mg/mLALOGPS logP2.54ALOGPS logP1.94ChemAxon logS-1.8ALOGPS pKa (Strongest Acidic)16.14ChemAxon pKa (Strongest Basic)-7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity34.7 m3·mol-1ChemAxon Polarizability14.04 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

  • Membrane

    • 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

  • 17314143

    • details

    Abnormal Concentrations

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

    Campylobacter jejuni infection

  • 17314143

    • details

    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

    FDB009840 KNApSAcK ID

    Not Available Chemspider ID

    123928 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32405 Metagene Link

    HMDB32405 METLIN ID

    Not Available PubChem Compound

    140511 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: TPT-260

    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: 23291299