Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2015-07-21 06:41:21 UTC
Primary IDFDB019988
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiethylhexyl adipate
DescriptionIndirect food additive arising from contact with polymers and adhesives Bis(2-ethylhexyl) adipate or DEHA is a plasticizer. DEHA is an ester of 2-ethylhexanol and adipic acid. Its chemical formula is C22H42O4.
CAS Number103-23-1
Structure
Thumb
Synonyms
SynonymSource
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 esterHMDB
DiethylhexyladipateHMDB
DEHA compoundHMDB
Di-2-ethyl-hexyl adipateHMDB
Diethylhexyl adipateChEBI
Bis(2-ethylhexyl) adipic acidGenerator
Dioctyl adipate (van)biospider
Flexol A 26biospider
Flexol A26db_source
Flexol plasticizer 10-Abiospider
Flexol plasticizer A-26biospider
i-2-ethylhexyl adipatebiospider
Jayflex DOA 2biospider
keme ster 5652biospider
Mollan sbiospider
Octyl adipate (van)biospider
Palatinol doabiospider
Vestinol OAdb_source
Vistone A 10biospider
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H42O4
IUPAC name1,6-bis(2-ethylhexyl) hexanedioate
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
Isomeric SMILESCCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
Average Molecular Weight370.5665
Monoisotopic Molecular Weight370.308309832
Classification
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.31%; H 11.42%; O 17.27%DFC
Melting PointMp -67.8°DFC
Boiling PointBp1 180°DFC
Experimental Water Solubility0.00078 mg/mL at 22 oCFELDER,JD et al. (1986)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 0.92DFC
Refractive Indexn20D 1.4474DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00fr-1945000000-cc312ed1f7d3b6214b1cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-8920000000-303185c662d6b7d184b4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-06vl-9700000000-a1893b9ef5a3a647a25aView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00fr-1945000000-cc312ed1f7d3b6214b1cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-8920000000-303185c662d6b7d184b4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-06vl-9700000000-a1893b9ef5a3a647a25aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fs-9642000000-40c38cf97ee1f1a1b5d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-1928000000-198268d917169e5480d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5921000000-369f893d83bfd0827a56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9500000000-e726642ac9b032e22361View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-0469000000-072847ae331b4873e960View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07g0-1963000000-e82858fd73c3ac193552View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-9820000000-a4fc6f575c076a3ca88eView in MoNA
ChemSpider ID7358
ChEMBL IDNot Available
KEGG Compound IDC14240
Pubchem Compound ID7641
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40270
CRC / DFC (Dictionary of Food Compounds) IDDFV47-H:MHM26-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDBis(2-ethylhexyl)_adipate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference