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Showing Compound 1,4-Dimethoxybenzene (FDB000855)

Record Information
Version1.0
Creation date2010-04-08 22:04:44 UTC
Update date2019-11-26 02:55:32 UTC
Primary IDFDB000855
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4-Dimethoxybenzene
Description1,4-Dimethoxybenzene belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1,4-Dimethoxybenzene is a sweet, bitter, and fennel tasting compound. 1,4-Dimethoxybenzene is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 1,4-dimethoxybenzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,4-Dimethoxybenzene.
CAS Number150-78-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
14-DimethoxybenzeneChEMBL, HMDB
1, 3-Bis(hydroxymethyl)-2-benzimidazolinoneHMDB
1,3-Bis(hydroxymethyl)-2-benzimidazolinoneHMDB
1,4-Dimethoxy benzeneHMDB
1,4-Dimethoxy-benzeneHMDB
1,4-DimethoxybenzolHMDB
4-MethoxyanisoleHMDB
4-Methoxyphenol, methyl etherHMDB
Dimethyl ether hydroquinoneHMDB
Dimethyl hydroquinoneHMDB
Dimethylether hydrochinonuHMDB
DimethylhydroquinoneHMDB
Dimethylhydroquinone etherHMDB
DimethylolbenzimidazolonHMDB
DMBHMDB
Hydroquinone dimethyl etherHMDB
Hydroquinone, dimethyl etherHMDB
Methyl P-methoxyphenyl etherHMDB
P-Dimethoxy-benzeneHMDB
P-DimethoxybenzeneHMDB
P-Methoxy-anisoleHMDB
P-MethoxyanisoleHMDB
Quinol dimethyl etherHMDB
Para-dimethoxybenzeneMeSH, HMDB
2-Benzimidazolinone, 1,3-bis(hydroxymethyl)-biospider
Anisole, p-methoxy-biospider
Benzene, 1,4-dimethoxy-biospider
Benzene, p-dimethoxy-biospider
BENZENE,1,4-DIMETHOXYbiospider
Dimethylolbenzimidazolon (german)biospider
FEMA 2386db_source
Methyl p-methoxyphenyl etherbiospider
P-dimethoxybenzenebiospider
P-methoxyanisolebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.23 g/LALOGPS
logP2.05ALOGPS
logP1.66ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.98 m³·mol⁻¹ChemAxon
Polarizability14.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10O2
IUPAC name1,4-dimethoxybenzene
InChI IdentifierInChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
InChI KeyOHBQPCCCRFSCAX-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(OC)C=C1
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
Classification
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • P-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 69.55%; H 7.29%; O 23.16%DFC
Melting PointMp 55-56°DFC
Boiling PointBp20 109°DFC
Experimental Water SolubilityNot Available
Experimental logP2.04DUNN,WJ ET AL. (1983)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-3900000000-83320534feed23b07657Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-0079-0900000000-d37b2ca3e560908cc602Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-7900000000-0d29222a67c465237ce2Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-7900000000-0d29222a67c465237ce2Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-0079-5900000000-acbf1612453243f711e3Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-9400000000-1cbab0524dd620c92335Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-3900000000-83320534feed23b07657Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-0079-0900000000-d37b2ca3e560908cc602Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-7900000000-0d29222a67c465237ce2Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-7900000000-0d29222a67c465237ce2Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-0079-5900000000-acbf1612453243f711e3Spectrum
GC-MS1,4-Dimethoxybenzene, non-derivatized, GC-MS Spectrumsplash10-00dr-9400000000-1cbab0524dd620c92335Spectrum
Predicted GC-MS1,4-Dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3900000000-3b2e9d7e8452b0a3d8baSpectrum
Predicted GC-MS1,4-Dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,4-Dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-20aae7ad5b5ec6c7956f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-461cb2ee91a194ee4b3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc9-8900000000-cd4aecf5573c330cb2d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-64595b22b622b7640bca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-0a77422bf12a6c3ece0b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-237cdb6b19bd96847e4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-2f7832bb660fbb1dff782021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-ddd925926a9c5068b4c72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wmi-9000000000-0f93a76ebcde785473672021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-08ef9d705ca98ce39abf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-cbbf74f96a0823d0a9482021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-f38e0a417b35f6456df32021-09-25View Spectrum
NMRNot Available
ChemSpider ID21105878
ChEMBL IDCHEMBL1668604
KEGG Compound IDNot Available
Pubchem Compound ID9016
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29671
CRC / DFC (Dictionary of Food Compounds) IDBKG39-W:BKG39-W
EAFUS ID950
Dr. Duke ID1,4-DIMETHOXY-BENZENE
BIGG IDNot Available
KNApSAcK IDC00036386
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004451
SuperScent ID9016
Wikipedia ID1,4-Dimethoxybenzene
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fennel
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
new mown hay
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).