3-Methyl-2-butenyl-(-)-piperitol (CHEM030719)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:06:16 UTC
Update Date2016-11-09 01:19:07 UTC
Accession NumberCHEM030719
Identification
Common Name3-Methyl-2-butenyl-(-)-piperitol
ClassSmall Molecule
Description3-Methyl-2-butenyl-(-)-piperitol is found in herbs and spices. 3-Methyl-2-butenyl-(-)-piperitol is a constituent of Zanthoxylum piperitum (Japanese pepper tree).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H28O6
Average Molecular Mass424.486 g/mol
Monoisotopic Mass424.189 g/mol
CAS Registry Number54631-93-5
IUPAC Name5-[4-(3-methoxy-4-{[(1Z)-3-methylbut-1-en-1-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
Traditional Name5-[4-(3-methoxy-4-{[(1Z)-3-methylbut-1-en-1-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
SMILESCOC1=C(O\C=C/C(C)C)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-11,15,18-19,24-25H,12-14H2,1-3H3/b9-8-
InChI KeyNXUQPWMHPDPMCA-HJWRWDBZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassFuranoid lignans
Sub ClassNot Available
Direct ParentFuranoid lignans
Alternative Parents
Substituents
  • Furanoid lignan
  • Furofuran lignan skeleton
  • Benzodioxole
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Furofuran
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Tetrahydrofuran
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkyl ether
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP4.04ALOGPS
logP4.13ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115.42 m³·mol⁻¹ChemAxon
Polarizability46.39 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-11cc-0393000000-f89d3bff44429b67a60eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2013900000-5b782fed20cdb274c1acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-9057400000-451ea3b4f6f223822e07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-9500000000-2372f863b786570a948bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-3104900000-5c7c950169531efb70ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3019200000-4687c89a80e7bdac3eb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kkj-3839000000-c2aa63d2ad478d0ee94cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0001900000-44db47851dd7d9ea85ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0029000000-b994488e638d4d76a021Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-2449100000-5f6844a7c888ad0d4fe2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-27eb16de178d8221f1c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-0009600000-5330bdd03ab7612ee6adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0449700000-7aa5db7f5280fe582e5dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037097
FooDB IDFDB016087
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014370
ChEBI ID175408
PubChem Compound ID131752150
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.