Showing Compound Diethylhexyl adipate (FDB019988)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:43 UTC

Update date

2015-07-21 06:41:21 UTC

Primary ID

FDB019988

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diethylhexyl adipate

Description

Diethylhexyl adipate, also known as dioctyl adipate or BEHA, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Diethylhexyl adipate.

CAS Number

103-23-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
Ado (lubricating oil)	biospider
Dioctyl adipate (van)	biospider
Flexol A 26	biospider
Flexol A26	db_source
Flexol plasticizer 10-A	biospider
Flexol plasticizer A-26	biospider
i-2-ethylhexyl adipate	biospider
Jayflex DOA 2	biospider
keme ster 5652	biospider
Mollan s	biospider
Monsanto doa	biospider
Octyl adipate (van)	biospider
Palatinol doa	biospider
Vestinol OA	db_source
Vistone A 10	biospider

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C22H42O4

IUPAC name

1,6-bis(2-ethylhexyl) hexanedioate

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

Isomeric SMILES

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

Average Molecular Weight

370.5665

Monoisotopic Molecular Weight

370.308309832

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 71.31%; H 11.42%; O 17.27%	DFC
Melting Point	Mp -67.8°	DFC
Boiling Point	Bp1 180°	DFC
Experimental Water Solubility	0.00078 mg/mL at 22 oC	FELDER,JD et al. (1986)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d25 0.92	DFC
Refractive Index	n20D 1.4474	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Diethylhexyl adipate, non-derivatized, GC-MS Spectrum	splash10-00fr-1945000000-cc312ed1f7d3b6214b1c	Spectrum
GC-MS	Diethylhexyl adipate, non-derivatized, GC-MS Spectrum	splash10-0adi-8920000000-303185c662d6b7d184b4	Spectrum
GC-MS	Diethylhexyl adipate, non-derivatized, GC-MS Spectrum	splash10-06vl-9700000000-a1893b9ef5a3a647a25a	Spectrum
GC-MS	Diethylhexyl adipate, non-derivatized, GC-MS Spectrum	splash10-00fr-1945000000-cc312ed1f7d3b6214b1c	Spectrum
GC-MS	Diethylhexyl adipate, non-derivatized, GC-MS Spectrum	splash10-0adi-8920000000-303185c662d6b7d184b4	Spectrum
GC-MS	Diethylhexyl adipate, non-derivatized, GC-MS Spectrum	splash10-06vl-9700000000-a1893b9ef5a3a647a25a	Spectrum
Predicted GC-MS	Diethylhexyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08fs-9642000000-40c38cf97ee1f1a1b5d9	Spectrum
Predicted GC-MS	Diethylhexyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-1928000000-198268d917169e5480d2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5921000000-369f893d83bfd0827a56	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9500000000-e726642ac9b032e22361	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0469000000-072847ae331b4873e960	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-07g0-1963000000-e82858fd73c3ac193552	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9820000000-a4fc6f575c076a3ca88e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-62bd060401fb712372a8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066s-6769000000-717ac06f4e40b10a44a9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-6010a8d5445feae47f47	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2429000000-50d7967c076d187a6799	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-2921000000-1b9a96fa3b0e4e255620	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9400000000-e93a0cc4b67e9d932196	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7358

ChEMBL ID

Not Available

KEGG Compound ID

C14240

Pubchem Compound ID

7641

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40270

CRC / DFC (Dictionary of Food Compounds) ID

DFV47-H:MHM26-Q

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Bis(2-ethylhexyl)_adipate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Diethylhexyl adipate (FDB019988)

Structure for FDB019988 (Diethylhexyl adipate)