ContaminantDB: Di-2-Ethylhexyl adipate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:26 UTC

Update Date

2026-08-21 23:19:52 UTC

Accession Number

CHEM009060

Identification

Common Name

Di-2-Ethylhexyl adipate

Class

Small Molecule

Description

A diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Adipic acid bis(2-ethylhexyl) ester	ChEBI
BEHA	ChEBI
Bis(2-ethylhexyl) hexanedioate	ChEBI
DEHA	ChEBI
Di(2-ethylhexyl) adipate	ChEBI
Dioctyl adipate	ChEBI
Adipate bis(2-ethylhexyl) ester	Generator
Bis(2-ethylhexyl) hexanedioic acid	Generator
Di(2-ethylhexyl) adipic acid	Generator
Dioctyl adipic acid	Generator
Diethylhexyl adipic acid	Generator
Adimoll do	HMDB
Adipic acid bis (2-ethylhexyl) ester	HMDB
Adipic acid di(2-ethylhexyl) ester	HMDB
Adipic acid di[2-ethylhexyl]ester	HMDB
Adipic acid, bis(2-ethylhexyl) ester	HMDB
Adipol 2EH	HMDB
ado (Lubricating oil)	HMDB
Arlamol doa	HMDB
Bis(2-ethylhexyl) adipate	HMDB
Bis(2-ethylhexyl) hexanedio ate	HMDB
Bis(2-ethylhexyl)hexanedioate	HMDB
Bis-(2-ethylhexyl)ester kyseliny adipove	HMDB
Bisoflex doa	HMDB
Crodamol doa	HMDB
Di(2-ethylhexyl)adipate	HMDB
Di-(2-ethylhexyl) adipate	HMDB
Di-2-ethylhexyl adipate	HMDB
DOA	HMDB
Doa plasticizer	HMDB
Effemoll doa	HMDB
Effomoll da	HMDB
Effomoll doa	HMDB
Ergoplast addo	HMDB
Flexol a 26	HMDB
Flexol a26	HMDB
Flexol plasticizer 10-a	HMDB
Flexol plasticizer a-26	HMDB
Good-rite GP-223	HMDB
Hatcol 2908	HMDB
Hexadioic acid, dioctyl ester	HMDB
Hexanedioc acid, dioctyl ester	HMDB
Hexanedioic acid bis(2-ethylhexyl) ester	HMDB
Hexanedioic acid, 1,6-bis(2-ethylhexyl) ester	HMDB
Hexanedioic acid, bis(2-ethylhexyl) ester	HMDB
Hexanedioic acid, dioctyl ester	HMDB
I-2-ethylhexyl adipate	HMDB
Jayflex doa	HMDB
Jayflex doa 2	HMDB
Keme ster 5652	HMDB
Kemester 5652	HMDB
Kodaflex doa	HMDB
Lankroflex doa	HMDB
Merrol doa	HMDB
Mollan S	HMDB
Monoplex doa	HMDB
monsanto Doa	HMDB
Morflex 310	HMDB
Octyl adipate	HMDB
Plasthall doa	HMDB
Plastomoll doa	HMDB
Polycizer 332	HMDB
Polycizer doa	HMDB
Reomol doa	HMDB
Rucoflex plasticizer doa	HMDB
Sansocizer doa	HMDB
Sicol 250	HMDB
Staflex doa	HMDB
Truflex doa	HMDB
Uniflex doa	HMDB
Vestinol oa	HMDB
Vistone a 10	HMDB
Wickenol 158	HMDB
WITAMOL 320	HMDB
Witcizer 412	HMDB
Adipic acid, dioctyl ester	MeSH, HMDB
Diethylhexyladipate	MeSH, HMDB
DEHA compound	MeSH, HMDB
Di-2-ethyl-hexyl adipate	MeSH, HMDB
Diethylhexyl adipate	ChEBI
Bis(2-ethylhexyl) adipic acid	Generator

Chemical Formula

C₂₂H₄₂O₄

Average Molecular Mass

370.567 g/mol

Monoisotopic Mass

370.308 g/mol

CAS Registry Number

103-23-1

IUPAC Name

bis(2-ethylhexyl) hexanedioate

Traditional Name

BEHA

SMILES

CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

InChI Identifier

InChI=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 Key

SAOKZLXYCUGLFA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

diester (CHEBI:34675 )
carboxylic ester (CHEBI:34675 )
Phthalates (C14240 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	7.18	ALOGPS
logP	6.83	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	106.57 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00fr-1945000000-cc312ed1f7d3b6214b1c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0adi-8920000000-303185c662d6b7d184b4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06vl-9700000000-a1893b9ef5a3a647a25a	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00fr-1945000000-cc312ed1f7d3b6214b1c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0adi-8920000000-303185c662d6b7d184b4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06vl-9700000000-a1893b9ef5a3a647a25a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fs-9642000000-40c38cf97ee1f1a1b5d9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-1928000000-198268d917169e5480d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5921000000-369f893d83bfd0827a56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9500000000-e726642ac9b032e22361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0469000000-072847ae331b4873e960	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-07g0-1963000000-e82858fd73c3ac193552	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9820000000-a4fc6f575c076a3ca88e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-62bd060401fb712372a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066s-6769000000-717ac06f4e40b10a44a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-6010a8d5445feae47f47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2429000000-50d7967c076d187a6799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-2921000000-1b9a96fa3b0e4e255620	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9400000000-e93a0cc4b67e9d932196	Spectrum