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Showing Compound 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene (FDB012288)

Record Information
Version1.0
Creation date2010-04-08 22:10:05 UTC
Update date2019-11-26 03:06:32 UTC
Primary IDFDB012288
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene
Description1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is found, on average, in the highest concentration within parsleys (Petroselinum crispum). 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene has also been detected, but not quantified in, herbs and spices. This could make 1,2,3,4-tetramethoxy-5-(2-propenyl)benzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene.
CAS Number15361-99-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.09 g/LALOGPS
logP2.8ALOGPS
logP2.44ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.2 m³·mol⁻¹ChemAxon
Polarizability25.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18O4
IUPAC name1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene
InChI IdentifierInChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3
InChI KeyHRAXJWRHSUTMCS-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C(OC)=C(OC)C(CC=C)=C1
Average Molecular Weight238.2796
Monoisotopic Molecular Weight238.120509064
Classification
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-1490000000-9825bac01d86b981f7f8Spectrum
Predicted GC-MS1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-3cc576c3f05d2dd614462016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2390000000-46911cf40443f42aa1f62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-4920000000-486babd6c9ce933541f82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c7f3f3166420ea8d20e32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0690000000-982c0dc4de2a8eb1eb4a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-17cc231940aaf30201e42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-9ad35875f40aa40c65552021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-7cbd688beaf4e6cbfff02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9510000000-7faa9b21c8fe4ce084442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-32964babd9f4613f11252021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0490000000-53c288cdd47f3cc8747a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-7970000000-0f59f52b8598ea20ed262021-09-24View Spectrum
NMRNot Available
ChemSpider ID536429
ChEMBL IDCHEMBL464585
KEGG Compound IDNot Available
Pubchem Compound ID617233
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34046
CRC / DFC (Dictionary of Food Compounds) IDHFQ70-C:HFQ70-C
EAFUS IDNot Available
Dr. Duke IDALLYL-TETRAMETHOXYBENZENE|1-ALLYL-2,3,4,5-TETRAMETHOXYBENZENE
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
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).