DIISOPROPYL ADIPATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 6938-94-9 |
| JECFA number: | 1966 |
| FEMA number: | 4474 |
| 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 | 23368 |
| IUPAC Name | dipropan-2-yl hexanedioate |
| InChI | InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3 |
| InChI Key | ZDQWESQEGGJUCH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)OC(=O)CCCCC(=O)OC(C)C |
| Molecular Formula | C12H22O4 |
| Wikipedia | diisopropyl adipate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.304 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 197.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 B S 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 S 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 230.152 |
| Exact Mass | 230.152 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9602 |
| Human Intestinal Absorption | HIA+ | 0.8820 |
| Caco-2 Permeability | Caco2+ | 0.5835 |
| P-glycoprotein Substrate | Non-substrate | 0.7138 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7543 |
| Non-inhibitor | 0.5813 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9249 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8953 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8448 |
| CYP450 2D6 Substrate | Non-substrate | 0.9022 |
| CYP450 3A4 Substrate | Non-substrate | 0.5211 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9286 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8273 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9501 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9120 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8621 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8779 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9210 |
| Non-inhibitor | 0.9088 | |
| AMES Toxicity | Non AMES toxic | 0.9000 |
| Carcinogens | Carcinogens | 0.5058 |
| Fish Toxicity | High FHMT | 0.6679 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6936 |
| Honey Bee Toxicity | High HBT | 0.7930 |
| Biodegradation | Ready biodegradable | 0.8496 |
| Acute Oral Toxicity | III | 0.7358 |
| Carcinogenicity (Three-class) | Non-required | 0.6767 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3941 | LogS |
| Caco-2 Permeability | 0.6327 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6780 | LD50, mol/kg |
| Fish Toxicity | 1.3544 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4331 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire