Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:53:20 UTC
Update Date2023-02-21 17:28:12 UTC
HMDB IDHMDB0040359
Secondary Accession Numbers
  • HMDB40359
Metabolite Identification
Common Name1,2-Dimethoxy-4-vinylbenzene
Description1,2-Dimethoxy-4-vinylbenzene 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. 1,2-Dimethoxy-4-vinylbenzene is a cortex, floral, and fruity tasting compound. 1,2-Dimethoxy-4-vinylbenzene has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), breakfast cereal, cereals and cereal products, coffee and coffee products, and robusta coffees (Coffea canephora). This could make 1,2-dimethoxy-4-vinylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2-Dimethoxy-4-vinylbenzene.
Structure
Data?1677000492
Synonyms
ValueSource
3,4-Dimethoxy-1-vinylbenzeneHMDB
3,4-Dimethoxy-styreneHMDB
3,4-DimethoxystyreneHMDB
4-Ethenyl-1,2-dimethoxy-benzeneHMDB
4-Ethenyl-1,2-dimethoxybenzeneHMDB
4-Vinyl-1,2-dimethoxybenzeneHMDB
4-Vinyl-veratroleHMDB
4-VinylveratroleHMDB
Benzene, 1,2-dimethoxy, 4-vinylHMDB
FEMA 3138HMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name4-ethenyl-1,2-dimethoxybenzene
Traditional Name4-ethenyl-1,2-dimethoxybenzene
CAS Registry Number6380-23-0
SMILES
COC1=C(OC)C=C(C=C)C=C1
InChI Identifier
InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3
InChI KeyNJXYTXADXSRFTJ-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point203.00 to 205.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.540 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.69531661259
DarkChem[M-H]-136.59931661259
DeepCCS[M+H]+138.13130932474
DeepCCS[M-H]-134.77730932474
DeepCCS[M-2H]-172.01530932474
DeepCCS[M+Na]+147.55430932474
AllCCS[M+H]+133.932859911
AllCCS[M+H-H2O]+129.432859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Dimethoxy-4-vinylbenzeneCOC1=C(OC)C=C(C=C)C=C11996.3Standard polar33892256
1,2-Dimethoxy-4-vinylbenzeneCOC1=C(OC)C=C(C=C)C=C11332.8Standard non polar33892256
1,2-Dimethoxy-4-vinylbenzeneCOC1=C(OC)C=C(C=C)C=C11370.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01wb-1900000000-4bc37ec2eb7ac27449652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 10V, Positive-QTOFsplash10-014i-0900000000-93d35af5faabc7dc3def2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 20V, Positive-QTOFsplash10-014i-0900000000-18092cad25706b2ac3062016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 40V, Positive-QTOFsplash10-0ufr-9800000000-acb2e64769b9d306c2662016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-8421e5e55b61aac73d0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 20V, Negative-QTOFsplash10-03di-0900000000-6a15f3c47f122ca48a022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 40V, Negative-QTOFsplash10-0ar1-5900000000-67fcf28c17a7e8ac56822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 10V, Positive-QTOFsplash10-014i-0900000000-6635bd52a0126eebc59c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 20V, Positive-QTOFsplash10-014i-1900000000-5df32c36e6e059c8a1132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 40V, Positive-QTOFsplash10-01t9-9200000000-58bc01bbab1406fc04562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-8db47caa9667c101bd0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 20V, Negative-QTOFsplash10-01q9-0900000000-b7e95b8f485fd434fae92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxy-4-vinylbenzene 40V, Negative-QTOFsplash10-014r-9400000000-1216e9e519beb828e7fc2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020087
KNApSAcK IDC00032636
Chemspider ID55329
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61400
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .