ContaminantDB: DIOCTYL ADIPATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:35 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005470

Identification

Common Name

DIOCTYL ADIPATE

Class

Small Molecule

Description

Dioctyl hexanedioate is a food additive [Goodscents].

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dioctyl hexanedioic acid	Generator

Chemical Formula

C₂₂H₄₂O₄

Average Molecular Mass

370.574 g/mol

Monoisotopic Mass

370.308 g/mol

CAS Registry Number

123-79-5

IUPAC Name

1,6-dioctyl hexanedioate

Traditional Name

dioctyl adipate

SMILES

Not Available

InChI Identifier

InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

InChI Key

NEHDRDVHPTWWFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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

Not Available

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	8.6e-05 g/L	ALOGPS
logP	7.34	ALOGPS
logP	6.99	ChemAxon
logS	-6.6	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	21	ChemAxon
Refractivity	106.83 m³·mol⁻¹	ChemAxon
Polarizability	47.85 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 - EI-B (Non-derivatized)	splash10-0adi-9400000000-b0ce84ba6259c7a9a71c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00b9-7900000000-92f135b67c9cebe254e4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05dl-9500000000-e865ecdd92cd0e7f08ed	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0adi-9400000000-b0ce84ba6259c7a9a71c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00b9-7900000000-92f135b67c9cebe254e4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05dl-9500000000-e865ecdd92cd0e7f08ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9651000000-5c9428630b0622679db0	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	splash10-00di-0439000000-a3995e07f287f92ae20a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3921000000-447272d7b11aab8bf5b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9500000000-9bdc0c7c60e6ad730e01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0469000000-f23ec0a37c9f92b8d3f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vr-1972000000-ed81fd8d256090994397	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ta-3920000000-dec678a2ac66d5d4cd4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-1489000000-ea74fc0eea5b6abc896d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05i3-3944000000-c64792b45cf4733e4d25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9500000000-7e23e204bc20212ca265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-096b6c64d4eeac5a6644	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-1498000000-ce3120fd863ab3073925	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0910000000-425d85d8f68cbd38aa3b	Spectrum