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Showing Compound L-Menthone 1,2-glycerol ketal (FDB009779)

Record Information
Version1.0
Creation date2010-04-08 22:08:47 UTC
Update date2018-05-28 23:25:24 UTC
Primary IDFDB009779
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-Menthone 1,2-glycerol ketal
DescriptionL-Menthone 1,2-glycerol ketal belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. L-Menthone 1,2-glycerol ketal is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number577746-42-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0078 g/LALOGPS
logP3.54ALOGPS
logP4.39ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.2ChemAxon
pKa (Strongest Basic)-0.0078ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.8 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.85 m³·mol⁻¹ChemAxon
Polarizability32.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H15N3OS
IUPAC name3-(benzylsulfanyl)-5-(2-methoxyphenyl)-1H-1,2,4-triazole
InChI IdentifierInChI=1S/C16H15N3OS/c1-20-14-10-6-5-9-13(14)15-17-16(19-18-15)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18,19)
InChI KeyMOHAAJWDZWJRHY-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=CC=C1C1=NC(SCC2=CC=CC=C2)=NN1
Average Molecular Weight297.375
Monoisotopic Molecular Weight297.093582807
Classification
Description Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,2,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,2,4-triazole
  • Phenoxy compound
  • Aryl thioether
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Alkylarylthioether
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Sulfenyl compound
  • Thioether
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSL-Menthone 1,2-glycerol ketal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9670000000-837c974cb4f0d0e91504Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2290000000-a2b7da6d8205f17996e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9320000000-80a232d96992b9c02e5f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-2d3d8531b03e89d901c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-0290000000-49c50397695b375682532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0890000000-8fa25b6ee60d0d4a6ed42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-2920000000-887f9ea15f2866eb1a0b2016-08-03View Spectrum
NMRNot Available
ChemSpider ID846945
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID977178
Pubchem Substance IDNot Available
ChEBI ID570932
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32367
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2146
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference