DIOCTYL ADIPATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 123-79-5 |
| JECFA number: | 1968 |
| FEMA number: | 4476 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31271 |
| IUPAC Name | dioctyl hexanedioate |
| InChI | 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 |
| Canonical SMILES | CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC |
| Molecular Formula | C22H42O4 |
| Wikipedia | dioctyl adipate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 370.574 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 21 |
| Complexity | 296.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A C g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I y K A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 370.308 |
| Exact Mass | 370.308 |
| XLogP3 | None |
| XLogP3-AA | 7.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9542 |
| Human Intestinal Absorption | HIA+ | 0.9486 |
| Caco-2 Permeability | Caco2+ | 0.6586 |
| P-glycoprotein Substrate | Non-substrate | 0.6043 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8487 |
| Non-inhibitor | 0.8788 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8791 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8018 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8833 |
| CYP450 2D6 Substrate | Non-substrate | 0.8950 |
| CYP450 3A4 Substrate | Non-substrate | 0.6423 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8530 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9174 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9035 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9297 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9260 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8941 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9260 |
| Non-inhibitor | 0.8764 | |
| AMES Toxicity | Non AMES toxic | 0.9527 |
| Carcinogens | Non-carcinogens | 0.5408 |
| Fish Toxicity | High FHMT | 0.9531 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9872 |
| Honey Bee Toxicity | High HBT | 0.6817 |
| Biodegradation | Ready biodegradable | 0.9041 |
| Acute Oral Toxicity | IV | 0.6445 |
| Carcinogenicity (Three-class) | Non-required | 0.6859 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2847 | LogS |
| Caco-2 Permeability | 0.6790 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4116 | LD50, mol/kg |
| Fish Toxicity | 0.2961 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8882 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire