Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:14:47 UTC
Update date2018-05-29 01:44:56 UTC
Primary IDFDB020087
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Dimethoxy-4-vinylbenzene
DescriptionFlavouring ingredient. Constituent of roasted coffee aroma and boiled buckwheat flour flavour. 1,2-Dimethoxy-4-vinylbenzene is found in cereals and cereal products and coffee and coffee products.
CAS Number6380-23-0
Structure
Thumb
Synonyms
SynonymSource
3,4-Dimethoxy-1-vinylbenzeneHMDB
3,4-Dimethoxy-styreneHMDB
3,4-DimethoxystyreneHMDB
4-Ethenyl-1,2-dimethoxy-benzeneHMDB
4-Vinyl-1,2-dimethoxybenzeneHMDB
4-Vinyl-veratroleHMDB
4-VinylveratroleHMDB
Benzene, 1,2-dimethoxy, 4-vinylHMDB
FEMA 3138HMDB
4-Ethenyl-1,2-dimethoxybenzeneHMDB
1,2-Dimethoxy-4-vinylbenzenedb_source
4-ethenyl-1,2-dimethoxybenzenebiospider
4-vinyl-1,2-dimethoxybenzenebiospider
benzene, 1,2-dimethoxy, 4-vinylbiospider
Benzene, 4-ethenyl-1,2-dimethoxy-biospider
Styrene, 3,4-dimethoxy-biospider
Veratrole, 4-vinyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP2.47ALOGPS
logP2.39ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.67 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC name4-ethenyl-1,2-dimethoxybenzene
InChI IdentifierInChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3
InChI KeyNJXYTXADXSRFTJ-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C=C(C=C)C=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
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
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointBp10 120-125°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5710DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01wb-1900000000-4bc37ec2eb7ac2744965View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-93d35af5faabc7dc3defView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-18092cad25706b2ac306View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9800000000-acb2e64769b9d306c266View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-8421e5e55b61aac73d0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-6a15f3c47f122ca48a02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar1-5900000000-67fcf28c17a7e8ac5682View in MoNA
ChemSpider ID55329
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61400
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40359
CRC / DFC (Dictionary of Food Compounds) IDBRG84-D:MKG12-A
EAFUS ID957
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00032636
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019761
SuperScent IDNot Available
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
weedy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference