Showing Compound Card for Methoxymethylphenold (CDB005846)

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Record Information
Version1.0
Created at2020-04-27 17:02:24 UTC
Updated at2021-01-04 18:49:25 UTC
CannabisDB IDCDB005846
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethoxymethylphenold
Description2-(Methoxymethyl)phenol also known as Methoxymethylphenol belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). 2-(Methoxymethyl)phenol is one of three structural isomers of methoxymethylphenol wherein the methoxymethyl group is substituted at three positions (the 2, 3, 4 positions) of the phenol ring. (Methoxymethyl)phenols are found in cannabis smoke. 2-(Methoxymethyl)phenol is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H10O2
Average Molecular Weight138.17
Monoisotopic Molecular Weight138.0681
IUPAC Name2-(methoxymethyl)phenol
Traditional Name2-(methoxymethyl)phenol
CAS Registry Number32391-38-1
SMILES
COCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C8H10O2/c1-10-6-7-4-2-3-5-8(7)9/h2-5,9H,6H2,1H3
InChI KeySSICPQZWCDZSQA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.21ALOGPS
logP1.55ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.61 m³·mol⁻¹ChemAxon
Polarizability14.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethoxymethylphenold, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MSNot Available
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID158365
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound182079
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available