1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene (CHEM028156)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:15:28 UTC
Update Date2016-11-09 01:18:37 UTC
Accession NumberCHEM028156
Identification
Common Name1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene
ClassSmall Molecule
Description1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is found in herbs and spices. 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is isolated from parsley oil and other Petroselinum species.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3,4-Tetramethoxy-5-(2)-propenylbenzeneHMDB
1-Allyl-2,3,4,5-tetramethoxy-benzeneHMDB
1-Allyl-2,3,4,5-tetramethoxybenzeneHMDB
2,3,4,5-TetramethoxyallylbenzeneHMDB
6-MethoxyelemicinHMDB
Benzene, 1-(2-propenyl)-2,3,4,5-tetramethoxyHMDB
Chemical FormulaC13H18O4
Average Molecular Mass238.280 g/mol
Monoisotopic Mass238.121 g/mol
CAS Registry Number15361-99-6
IUPAC Name1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene
Traditional Name1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene
SMILESCOC1=C(OC)C(OC)=C(OC)C(CC=C)=C1
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
Chemical Taxonomy
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
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 Solubility0.09 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-1490000000-9825bac01d86b981f7f8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-3cc576c3f05d2dd61446Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2390000000-46911cf40443f42aa1f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-4920000000-486babd6c9ce933541f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c7f3f3166420ea8d20e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0690000000-982c0dc4de2a8eb1eb4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-17cc231940aaf30201e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-9ad35875f40aa40c6555Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-7cbd688beaf4e6cbfff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9510000000-7faa9b21c8fe4ce08444Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-32964babd9f4613f1125Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0490000000-53c288cdd47f3cc8747aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-7970000000-0f59f52b8598ea20ed26Spectrum
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 IDHMDB0034046
FooDB IDFDB012288
Phenol Explorer IDNot Available
KNApSAcK IDC00054158
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID536429
ChEBI IDNot Available
PubChem Compound ID617233
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.