Di-2-Ethylhexyl adipate (CED0010744)

Record Information
Version1.0
Creation Date2016-05-19 02:57:26 UTC
Update Date2026-08-21 23:19:52 UTC
Accession NumberCHEM009060
Identification
Common NameDi-2-Ethylhexyl adipate
ClassSmall Molecule
Description
Di-2-Ethylhexyl adipate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. It has the formula C22H42O4 and an average molecular weight of 370.57 g/mol. This compound is classified under the superclass of lipids and lipid-like molecules. Industrially, di-2-ethylhexyl adipate serves a wide variety of roles and uses. It is utilized as a plasticizer, solvent, lubricating agent, and dispersing agent. Additionally, it functions as a softener and conditioner, film former, pigment, fragrance, and as a degradant or impurity. The compound is found in or released from 31 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, and discharge lamps, among 11 others. In food, food processing and cookware, it is linked to food contact materials, food preservation, the processing of meats, and fermentation processes for beer, the preparation of wine or sparkling wine. Its presence in household cleaning and consumer products includes soap detergents, bleaching agents, perfumes within detergents and soaps, tobacco smoke filters, and pipe accessories. In building and construction, it is found in floors and sunshades awnings or outside screens. Furthermore, it is recorded in drinking water and water supply, as well as in indoor air, dust and atmospheric transport. Recorded exposure routes for this compound include inhalation, oral ingestion, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Adipic acid bis(2-ethylhexyl) esterChEBI
BEHAChEBI
Bis(2-ethylhexyl) hexanedioateChEBI
DEHAChEBI
Di(2-ethylhexyl) adipateChEBI
Dioctyl adipateChEBI
Adipate bis(2-ethylhexyl) esterGenerator
Bis(2-ethylhexyl) hexanedioic acidGenerator
Di(2-ethylhexyl) adipic acidGenerator
Dioctyl adipic acidGenerator
Diethylhexyl adipic acidGenerator
Adimoll doHMDB
Adipic acid bis (2-ethylhexyl) esterHMDB
Adipic acid di(2-ethylhexyl) esterHMDB
Adipic acid di[2-ethylhexyl]esterHMDB
Adipic acid, bis(2-ethylhexyl) esterHMDB
Adipol 2EHHMDB
ado (Lubricating oil)HMDB
Arlamol doaHMDB
Bis(2-ethylhexyl) adipateHMDB
Bis(2-ethylhexyl) hexanedio ateHMDB
Bis(2-ethylhexyl)hexanedioateHMDB
Bis-(2-ethylhexyl)ester kyseliny adipoveHMDB
Bisoflex doaHMDB
Crodamol doaHMDB
Di(2-ethylhexyl)adipateHMDB
Di-(2-ethylhexyl) adipateHMDB
Di-2-ethylhexyl adipateHMDB
DOAHMDB
Doa plasticizerHMDB
Effemoll doaHMDB
Effomoll daHMDB
Effomoll doaHMDB
Ergoplast addoHMDB
Flexol a 26HMDB
Flexol a26HMDB
Flexol plasticizer 10-aHMDB
Flexol plasticizer a-26HMDB
Good-rite GP-223HMDB
Hatcol 2908HMDB
Hexadioic acid, dioctyl esterHMDB
Hexanedioc acid, dioctyl esterHMDB
Hexanedioic acid bis(2-ethylhexyl) esterHMDB
Hexanedioic acid, 1,6-bis(2-ethylhexyl) esterHMDB
Hexanedioic acid, bis(2-ethylhexyl) esterHMDB
Hexanedioic acid, dioctyl esterHMDB
I-2-ethylhexyl adipateHMDB
Jayflex doaHMDB
Jayflex doa 2HMDB
Keme ster 5652HMDB
Kemester 5652HMDB
Kodaflex doaHMDB
Lankroflex doaHMDB
Merrol doaHMDB
Mollan SHMDB
Monoplex doaHMDB
monsanto DoaHMDB
Morflex 310HMDB
Octyl adipateHMDB
Plasthall doaHMDB
Plastomoll doaHMDB
Polycizer 332HMDB
Polycizer doaHMDB
Reomol doaHMDB
Rucoflex plasticizer doaHMDB
Sansocizer doaHMDB
Sicol 250HMDB
Staflex doaHMDB
Truflex doaHMDB
Uniflex doaHMDB
Vestinol oaHMDB
Vistone a 10HMDB
Wickenol 158HMDB
WITAMOL 320HMDB
Witcizer 412HMDB
Adipic acid, dioctyl esterMeSH, HMDB
DiethylhexyladipateMeSH, HMDB
DEHA compoundMeSH, HMDB
Di-2-ethyl-hexyl adipateMeSH, HMDB
Diethylhexyl adipateChEBI
Bis(2-ethylhexyl) adipic acidGenerator
Chemical FormulaC22H42O4
Average Molecular Mass370.567 g/mol
Monoisotopic Mass370.308 g/mol
CAS Registry Number103-23-1
IUPAC Name1,6-bis(2-ethylhexyl) hexanedioate
Traditional NameBEHA
SMILESCCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChI IdentifierInChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChI KeySAOKZLXYCUGLFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.00017 g/LALOGPS
logP7.18ALOGPS
logP6.83ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity106.57 m³·mol⁻¹ChemAxon
Polarizability46.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-00fr-1945000000-cc312ed1f7d3b6214b1cNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0adi-8920000000-303185c662d6b7d184b4Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-06vl-9700000000-a1893b9ef5a3a647a25aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00fr-1945000000-cc312ed1f7d3b6214b1cNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0adi-8920000000-303185c662d6b7d184b4Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-06vl-9700000000-a1893b9ef5a3a647a25aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-08fs-9642000000-40c38cf97ee1f1a1b5d9Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03k9-1928000000-198268d917169e5480d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-5921000000-369f893d83bfd0827a56Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-9500000000-e726642ac9b032e22361Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-0469000000-072847ae331b4873e960Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-07g0-1963000000-e82858fd73c3ac193552Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002b-9820000000-a4fc6f575c076a3ca88eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0029000000-62bd060401fb712372a8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066s-6769000000-717ac06f4e40b10a44a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-6010a8d5445feae47f47Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-2429000000-50d7967c076d187a6799Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-2921000000-1b9a96fa3b0e4e255620Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bt9-9400000000-e93a0cc4b67e9d932196Not 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
7591.0Log mg/kg[4300:13000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
497FloorsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & 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
516Electric Hearing AidsElectrical & 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
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
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot 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
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold 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
600Herbicides And AlgicidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal 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
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, 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
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)4.20386
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)1.55698
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)1.94623
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)1.63483
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)1.86838
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)1.08989
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)1.63483
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)2.80257
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)1.40129
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)1.40129
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)3.26967
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)57.4527
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)78.5499
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)108.833
Click to view 3D structureLysophosphatidic acid receptor 5Q9H1C0HumansPredicted (SEA)1.71268
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)57.0635
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)2.56902
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)17.5161
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)3.65891
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)3.65891
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)3.73676
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)8.09632
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)212.684
Click to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)6.46149
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)209.804
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0040270
FooDB IDFDB019988
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBis(2-ethylhexyl)_adipate
Chemspider ID7358
ChEBI ID34675
PubChem Compound ID7641
Kegg Compound IDC14240
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16303285
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23246700
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23356645
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24016063
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6697017
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=7781821
7. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
8. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
9. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
10. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
12. The lipid handbook with CD-ROM