1,2-Benzenedicarboxaldehyde (CED0004635)

Record Information
Version1.0
Creation Date2016-05-22 04:15:49 UTC
Update Date2026-08-24 23:23:53 UTC
Accession NumberCHEM017349
Identification
Common Name1,2-Benzenedicarboxaldehyde
ClassSmall Molecule
Description
1,2-Benzenedicarboxaldehyde is an organic compound with the chemical formula C8H6O2 and an average molecular weight of 134.13 g/mol. 1,2-Benzenedicarboxaldehyde belongs to the benzoyl derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 33 recorded sources. Within electrical and electronic equipment, it is found in antennas, amplifiers, adjustable resistors, communication cables or conductors, and colour television systems, among 14 other sources. In the context of food, food processing, and cookware, it is associated with food contact materials, food preservation, fermentation processes for beer, the preparation of vinegar, and the preparation of malt, as well as three additional sources. Furthermore, it is present in household cleaning and consumer products, including soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and one other source. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,2-BenzenedicarboxaldehydeChEBI
1,2-DiformylbenzeneChEBI
O-PhthalaldehydeChEBI
O-PhthaldehydeChEBI
O-PhthaldialdehydeChEBI
O-PhthalicdicarboxaldehydeChEBI
OPAChEBI
OPTAChEBI
PhthalaldialdehydeChEBI
PhthaldialdehydeChEBI
Phthalic aldehydeChEBI
Phthalic dialdehydeChEBI
Phthalic dicarboxaldehydeChEBI
PhthalyldicarboxaldehydeChEBI
DisopaKegg
ortho Phthalic aldehydeMeSH
O PhthalaldehydeMeSH
ortho PhthalaldehydeMeSH
O PhthaldialdehydeMeSH
Aldehyde, ortho-phthalicMeSH
ortho-Phthalic aldehydeMeSH
OrthophthaldialdehydeMeSH
Ortho-phthalaldehydeMeSH
Chemical FormulaC8H6O2
Average Molecular Mass134.134 g/mol
Monoisotopic Mass134.037 g/mol
CAS Registry Number643-79-8
IUPAC Namebenzene-1,2-dicarbaldehyde
Traditional Namephthalaldehyde
SMILESO=CC1=CC=CC=C1C=O
InChI IdentifierInChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChI KeyZWLUXSQADUDCSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • 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 Solubility1.76 g/LALOGPS
logP1.28ALOGPS
logP1.4ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.23 m³·mol⁻¹ChemAxon
Polarizability13.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-001i-3900000000-4980d47fae0e8303c70dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-6147da3decd14d92fc17Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-c35aad7dc4c46cae10dcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfr-9500000000-e5ff41cd1dec5ebaa0ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-9ca580eb68e7ee3314e1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-afd576dde461f616aac6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9500000000-1e6596a60770db103a9cNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C 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
1307.0Log mg/kg[730:2300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
509Colour Television SystemsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & 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
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & 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
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, 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
Click to view 3D structureProline racemaseQ9L4Q3Clostridium sticklandiiPredicted (SEA)0.155698
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)10.8989
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)0.700643
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)20.63
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)27.2472
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)760.276
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)76.4479
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)61.8901
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)744.706
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)6.53933
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)301.043
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)512.17
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)26.6244
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)770.552
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)297.073
Click to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)35.8106
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)672.929
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)1083.82
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)3054.1
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1219.98
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)5068.53
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)7.23998
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)141.141
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)306.415
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)90.85
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0255866
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-15790
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhthalaldehyde
Chemspider ID4642
ChEBI ID70851
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22125154
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22142597
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22209913
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22265492
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22274813
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22302311
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22362604
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22365687
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22386808
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22387681
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22456683
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=22475518
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22565021
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22655374
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22679834
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=22727326
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=22750687
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=22919412
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=22940347
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=22953887
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=22980868
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=23017876
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=23018892
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=23055332
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=23084889
26. https://www.ncbi.nlm.nih.gov/pubmed/?term=23099097