1,2-Benzenedicarboxylic acid, 1,2-didecyl ester (CED0183024)

Record Information
Version1.0
Creation Date2016-05-19 04:47:01 UTC
Update Date2026-08-22 08:40:37 UTC
Accession NumberCHEM015259
Identification
Common Name1,2-Benzenedicarboxylic acid, 1,2-didecyl ester
ClassSmall Molecule
Description
1,2-Benzenedicarboxylic acid, 1,2-didecyl ester is an organic compound with the formula C28H46O4 and an average molecular weight of 446.67 g/mol. 1,2-Benzenedicarboxylic acid, 1,2-didecyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from 18 recorded sources. Within electrical and electronic equipment, it is associated with antennas, conductors or conductive bodies characterised by the conductive materials, discharge lamps, electric switches, and electrodes, among four other sources. In the category of food, food processing and cookware, it is found in food contact materials, food preservation, and the processing of meats. Household cleaning and consumer products containing the compound include soap detergents, perfumes within detergents and soaps, and tobacco smoke filters. In building and construction, it is linked to sunshades awnings or outside screens. Additionally, it is present in indoor air as part of air, dust and atmospheric transport. Recorded exposure routes for this substance include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Didecyl 1,2-benzenedicarboxylateKegg
Didecyl 1,2-benzenedicarboxylic acidGenerator
DIDECYL phthalic acidGenerator
Di-N-decyl phthalateMeSH
Didecyl phthalateKEGG
Didecyl benzene-1,2-dicarboxylic acidGenerator
Chemical FormulaC28H46O4
Average Molecular Mass446.672 g/mol
Monoisotopic Mass446.340 g/mol
CAS Registry Number84-77-5
IUPAC Name1,2-bis(decyl) benzene-1,2-dicarboxylate
Traditional Namedecyl phthalate
SMILESCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC
InChI IdentifierInChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChI KeyPGIBJVOPLXHHGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility1.9e-05 g/LALOGPS
logP9.04ALOGPS
logP9.96ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity133.07 m³·mol⁻¹ChemAxon
Polarizability58.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03du-2951000000-aab0f29451c73d079f2eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0330900000-288364f60b0d308b99b2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-4931100000-8992660505f45cc1266aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-7910000000-e4c5e020c26276dcf06aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0221900000-a81a419730542871135fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4s-0957300000-daea8095e97657258026Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00y1-0910000000-5b941ddb6159f3b6e9eaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0010900000-5732e4c0d7b3f8082e48Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-0886900000-67a396a6231467b3e583Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-0931000000-91cfddabe5fd73f9f8ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000j-0290400000-fe9a1428b4abf58fcb42Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000b-9672300000-9fce665420a06eb4739dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4s-9610000000-b7b03958d2771c494d8dNot 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
13812.0Log mg/kg[7800:25000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
494Food contact materialsFood, food processing & cookwareNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
506AntennasElectrical & 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
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal 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
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, 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
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)2.41333
Click to view 3D structureSqualene monooxygenaseP52020Rattus norvegicusPredicted (SEA)0.467095
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)33.4752
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)3.58106
Click to view 3D structureCyclic nucleotide-gated channel alpha-1Q00194Bos taurusPredicted (SEA)0.467095
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)54.5723
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)24.8339
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)36.9005
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)72.1662
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)6.77288
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)1.16774
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)1.16774
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)9.809
Click to view 3D structureCytosolic phospholipase A2 betaP0C869HumansPredicted (SEA)3.11397
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)77.2264
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)69.9086
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)6.30579
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)194.779
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)4.35956
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)4.82665
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)28.8821
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)76.0587
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)371.419
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)1.08989
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)54.728
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0251217
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6530
ChEBI IDNot Available
PubChem Compound ID6788
Kegg Compound IDC14505
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References