1,2-DIMETHOXYBENZENE (CED0010116)

Record Information
Version1.0
Creation Date2016-05-19 02:01:37 UTC
Update Date2026-08-24 11:36:17 UTC
Accession NumberCHEM005385
Identification
Common Name1,2-DIMETHOXYBENZENE
ClassSmall Molecule
Description
1,2-DIMETHOXYBENZENE belongs to the methoxybenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C8H10O2 and an average molecular weight of 138.16 g/mol. Industrially, it is utilized as a fragrance, as well as a flavouring and nutrient. The compound is identified in 26 recorded sources across various sectors. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, discharge lamps, electric switches, and conductors or conductive bodies characterised by the conductive materials. It occurs in household cleaning and consumer products, including soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and other smoking requisites. In the context of food, food processing, and cookware, it is associated with the processing of fish, food preservation, cellar tools, fermentation processes for beer, and the preparation of wine or sparkling wine. Additionally, it has been recorded in drinking water and water supply, as well as in building and construction materials such as tents or canopies. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-DimethoxybenzolChEBI
2-MethoxyanisoleChEBI
Catechol dimethyl etherChEBI
Methyl guaiacolChEBI
O,O-Dimethyl catecholChEBI
O-DimethoxybenzeneChEBI
Pyrocatechol dimethyl etherChEBI
VeratroleMeSH
FEMA 3799HMDB
Guaiacol methyletherHMDB
O-Dimethoxy-benzeneHMDB
OrthodimethoxybenzeneHMDB
SyntholHMDB
VeratrolHMDB
1,2-DimethoxybenzeneMeSH
Chemical FormulaC8H10O2
Average Molecular Mass138.164 g/mol
Monoisotopic Mass138.068 g/mol
CAS Registry Number91-16-7
IUPAC Name1,2-dimethoxybenzene
Traditional Nameveratrole
SMILESCOC1=CC=CC=C1OC
InChI IdentifierInChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
InChI KeyABDKAPXRBAPSQN-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
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.42 g/LALOGPS
logP2.1ALOGPS
logP1.66ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.98 m³·mol⁻¹ChemAxon
Polarizability14.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-000j-9500000000-ba3df3a0cec54fd4ddb1Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-9600000000-f768976db437187c3fe9Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-0900000000-9ce5b11ff09d03512069Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-7900000000-074bcd0c663f55639243Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000j-9500000000-f6904476f7cfb2482f90Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0f96-9100000000-82821a5bc5bbc4df87beNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000j-9500000000-ba3df3a0cec54fd4ddb1Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-9600000000-f768976db437187c3fe9Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-0900000000-9ce5b11ff09d03512069Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-7900000000-074bcd0c663f55639243Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000j-9500000000-f6904476f7cfb2482f90Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0f96-9100000000-82821a5bc5bbc4df87beNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-000i-6900000000-3def7a8de562d9ad8c38Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-59a80da831843d5184e1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-d543225601eac501e480Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-0dc8d9858fc1f6303e92Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-2083d26506807f5733cdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-da241afd8465683b4338Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0079-0900000000-6a74d1e3dd466db53877Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0079-0900000000-608cccb6ae052653a61bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dr-0900000000-4dd50241a6ad9dc07120Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dr-0900000000-2df36af936932591c82dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dr-0900000000-0c8975f2c2c954725d97Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1900000000-408b3a6fa1dcb4b736b1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ab9-3900000000-37537f5395c7cdd9d04eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-6900000000-b34376ed4e790654e616Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a59-9400000000-4b20048c8c78431c945eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9100000000-75adf0e079ec008653ecNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f89-9000000000-f5043fce7ffa5ce956c7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-66be3b4be4fff2fa073bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-a6d296f4cff997d26f26Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-551ac0f723bcc2798d25Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-d6d7beafc7ee2bb2a192Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-b6c18f29686c659e0b5cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-8b6f09a4dde7262e3f87Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05fr-0900000000-1475419e156c3560ec4aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05fr-0900000000-5b7533490242d8f26b7aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ab9-0900000000-9b7bab52c359dc63a625Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-5a7c95a639dd900ebab8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-3900000000-d61ac5681cc75f273664Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053r-9700000000-803ba1090de349998045Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9200000000-23e219ace07313b35d6aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-b3f7a559a4f5cf3880c1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-81d7c7bad4706328aee9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-779ccaa217c5379e25abNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-6701bba716a6affa8766Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-fca0b605e8d5224b20a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-065ed98981a51fc3722fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9300000000-ee666f72073d7c63af1bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-6dd2938f60d4205e97a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-1c3155acdb826f8cb385Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ki7-9200000000-9b9c41d6b2a64125ccf0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-211c06910995499d9fefNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-9800000000-800a243a3e5446360cd2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9000000000-81383837b4377c803cc5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-08ef9d705ca98ce39abfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-7a1b09004df860fee3eeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-9000000000-18b0e226f52b7b377d58Not AvailableView Spectrum
MSMS Spectrumsplash10-0f9j-9300000000-84232d2a7771f5297e19Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2416.0Log mg/kg[1400:4300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
543Cellar ToolsFood, food processing & cookwareNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
601Lawn MowersAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
639Degreasing LeatherTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)23.5883
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)16.3483
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)6.77288
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)19.9294
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)13.1565
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)0.311397
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)12.0666
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)23.5105
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)82.9094
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)5.0602
Click to view 3D structureMuscarinic acetylcholine receptor M3Q8VH26Cavia porcellusPredicted (SEA)4.04816
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)51.4583
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)89.5266
Click to view 3D structureCarbonic anhydrase 3Q3SZX4Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureLarge T antigenP03072JC polyomavirusPredicted (SEA)1.32344
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)412.679
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)4.5931
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)9.34191
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)339.968
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)41.805
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)270.293
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)291.623
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)196.647
Click to view 3D structure5-hydroxytryptamine receptor 7P32305Rattus norvegicusPredicted (SEA)92.407
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)35.0322
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032139
FooDB IDFDB008865
Phenol Explorer IDNot Available
KNApSAcK IDC00056272
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkVeratrole
Chemspider ID13861009
ChEBI ID59114
PubChem Compound ID7043
Kegg Compound IDNot Available
YMDB IDYMDB16056
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15396734
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18124168
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22937972
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23547102
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25514662
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3406126
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=3742608
8. Ding Q, Jia G, Lown JW: Synthesis and antitumor cytotoxicity evaluation of pyrido[4,3,2-de]quinolines and isoquinolino[6,5,4,3-cde]quinolines. Anticancer Drug Des. 2000 Apr;15(2):99-108.
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.