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Showing Compound 2,6-Dimethoxyphenol (FDB012443)

Record Information
Version1.0
Creation date2010-04-08 22:10:10 UTC
Update date2018-05-28 23:36:49 UTC
Primary IDFDB012443
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethoxyphenol
Description2,6-Dimethoxyphenol, also known as syringol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxyphenol is a bacon, balsamic, and medicine tasting compound. Based on a literature review a significant number of articles have been published on 2,6-Dimethoxyphenol.
CAS Number91-10-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1,3-Di-O-methylpyrogallolChEBI
1,3-Dimethoxy-2-hydroxybenzeneChEBI
1,3-Dimethyl pyrogallateChEBI
2-Hydroxy-1,3-dimethoxybenzeneChEBI
Pyrogallol 1,3-dimethyl etherChEBI
SyringolChEBI
1,3-Dimethyl pyrogallic acidGenerator
2,6-Dimethoxy-phenolHMDB
2,6-Dimethoxyphenol (syringol)HMDB
2,6-DimethoxyphenylHMDB
2,6-DwumetoksyfenolHMDB
AldrichHMDB
DimethoxyphenolHMDB
FEMA 3137HMDB
Pyrogallol dimethyletherHMDB
1,3-di-O-methylpyrogallolbiospider
2,6-Dimethoxyphenoldb_source
Phenol, 2,6-dimethoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility17.3 g/LALOGPS
logP1.29ALOGPS
logP1.35ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)9.37ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.97 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10O3
IUPAC name2,6-dimethoxyphenol
InChI IdentifierInChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
InChI KeyKLIDCXVFHGNTTM-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=CC(OC)=C1O
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
Classification
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 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

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.33%; H 6.54%; O 31.13%DFC
Melting PointMp 55-56°DFC
Boiling PointBp 262-267°DFC
Experimental Water Solubility17.2 mg/mL at 13 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.15SOTOMATSU,T ET AL. (1993)
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-MS2,6-Dimethoxyphenol, non-derivatized, GC-MS Spectrumsplash10-0udr-8900000000-59569128bf570c85d520Spectrum
GC-MS2,6-Dimethoxyphenol, non-derivatized, GC-MS Spectrumsplash10-0udr-8900000000-59569128bf570c85d520Spectrum
Predicted GC-MS2,6-Dimethoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udr-3900000000-4b0c91d5f16ad25f5a7dSpectrum
Predicted GC-MS2,6-Dimethoxyphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h9r-9550000000-5310c55f74b926403d46Spectrum
Predicted GC-MS2,6-Dimethoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,6-Dimethoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-cc571b20d0faa375e30f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-3cd67086407b10e28df52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9400000000-9c87ae44ad7b1ce42daa2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-9728418352c4e68816852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-b0e4064ec22619215a702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apr-9500000000-fb84b193c86c084b51102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-55caab0c9e31716e1c832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-1acccb2bd26affbf87f42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-af88aab0d27bb8b804e62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-1900000000-902a7248c65b4d54fb742021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9700000000-4e3f95dba2c46ca005062021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f80-9000000000-022e6dc7cf0a25fb0d032021-09-24View Spectrum
NMRNot Available
ChemSpider ID6774
ChEMBL IDCHEMBL109652
KEGG Compound IDC10787
Pubchem Compound ID7041
Pubchem Substance IDNot Available
ChEBI ID955
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34158
CRC / DFC (Dictionary of Food Compounds) IDDTZ32-N:HGX95-D
EAFUS ID955
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00032269
HET ID3DM
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID91-10-1
GoodScent IDrw1017771
SuperScent ID7041
Wikipedia IDNot Available
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
medicine
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
phenol
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
smoke
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
smoky
  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.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bacon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
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References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference