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3-(L-Menthoxy)-2-methylpropane-1,2-diol

Common Name

3-(L-Menthoxy)-2-methylpropane-1,2-diol Description

3-(L-Menthoxy)-2-methylpropane-1,2-diol is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).3-(L-Menthoxy)-2-methylpropane-1,2-diol belongs to the family of p-Menthane Monoterpenes. These are monoterpenes whose structure is based on the p-menthane backbone. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32417 (3-(L-Menthoxy)-2-methylpropane-1,2-diol)

Synonyms

Not Available Chemical Formlia

C14H28O3 Average Molecliar Weight

244.3703 Monoisotopic Molecliar Weight

244.203844762 IUPAC Name

2-methyl-3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol Traditional Name

3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-methylpropane-1,2-diol CAS Registry Number

195863-84-4 SMILES

CC(C)C1CCC(C)CC1OCC(C)(O)CO

InChI Identifier

InChI=1S/C14H28O3/c1-10(2)12-6-5-11(3)7-13(12)17-9-14(4,16)8-15/h10-13,15-16H,5-9H2,1-4H3

InChI Key

XCNCWOPROFTLGU-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Prenol lipids Sub Class

Monoterpenoids Direct Parent

Menthane monoterpenoids Alternative Parents

  • Monocyclic monoterpenoids
  • Glycerolipids
  • Tertiary alcohols
  • 1,2-diols
  • Dialkyl ethers
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Glycerolipid
  • Tertiary alcohol
  • 1,2-diol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound

    • Molecliar Framework

    Aliphatic homomonocyclic 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

  • 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 Solubility0.22 mg/mLALOGPS logP2.72ALOGPS logP2.27ChemAxon logS-3ALOGPS pKa (Strongest Acidic)13.46ChemAxon pKa (Strongest Basic)-3.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area49.69 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity69.09 m3·mol-1ChemAxon Polarizability29.34 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • 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

    FDB009859 KNApSAcK ID

    Not Available Chemspider ID

    11486376 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32417 Metagene Link

    HMDB32417 METLIN ID

    Not Available PubChem Compound

    16734862 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Brinzolamide

    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: 22975377