Record Information
Version1.0
Creation date2010-04-08 22:13:43 UTC
Update date2019-11-26 03:16:09 UTC
Primary IDFDB018442
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-6-phytylhydroquinone
Description2-Methyl-6-phytylhydroquinone, also known as 6-phytyltoluquinol or MPBQ, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-Methyl-6-phytylhydroquinone is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number54432-31-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.4e-05 g/LALOGPS
logP8.58ALOGPS
logP9.8ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity128.16 m³·mol⁻¹ChemAxon
Polarizability52.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H46O2
IUPAC name2-methyl-6-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol
InChI IdentifierInChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+
InChI KeyGTWCNYRFOZKWTL-XQNSMLJCSA-N
Isomeric SMILESCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(O)=CC(C)=C1O
Average Molecular Weight402.6529
Monoisotopic Molecular Weight402.349780716
Classification
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Prenylbenzoquinol
  • O-cresol
  • M-cresol
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-6-phytylhydroquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002u-5955000000-ed3c615bfbdaa3d317e3Spectrum
Predicted GC-MS2-Methyl-6-phytylhydroquinone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-5314590000-4edc6443d95e8c655e5dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0332900000-9201dcdd5658d50359042016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002s-3982100000-4a9db6201d20a074e9622016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdr-9881000000-d5bc09abd16a67f8fc6f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-ea2c06ad00e895cba1a92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0101900000-40af4ed500fe31b1e0362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-3629000000-5f19b29f8531f4aade102016-08-03View Spectrum
NMRNot Available
ChemSpider ID24785305
ChEMBL IDNot Available
KEGG Compound IDC15882
Pubchem Compound ID23724601
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38959
CRC / DFC (Dictionary of Food Compounds) IDLKR54-G:LKR54-G
EAFUS IDNot Available
Dr. Duke ID6-PHYTYLTOLUQUINOL
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
SpinachExpected but not quantifiedNot AvailableDUKE, HMDB
AbiyuchExpected but not quantifiedNot AvailableHMDB
AcerolaExpected but not quantifiedNot AvailableHMDB
AcornExpected but not quantifiedNot AvailableHMDB
Acorn squashExpected but not quantifiedNot AvailableHMDB
Adzuki beanExpected but not quantifiedNot AvailableHMDB
AgaveExpected but not quantifiedNot AvailableHMDB
Alaska blueberryExpected but not quantifiedNot AvailableHMDB
Alaska wild rhubarbExpected but not quantifiedNot AvailableHMDB
Albizia gummiferaExpected but not quantifiedNot AvailableHMDB
Showing 1 to 10 of 514 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).