DIISOBUTYL ADIPATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | DIISOBUTYL ADIPATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 141-04-8 |
| Regnum |
175.105 175.300 181.27 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8831 |
| IUPAC Name | bis(2-methylpropyl) hexanedioate |
| InChI | InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3 |
| InChI Key | RDOFJDLLWVCMRU-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)CCCCC(=O)OCC(C)C |
| Molecular Formula | C14H26O4 |
| Wikipedia | diisobutyl adipate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.358 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Complexity | 220.0 |
| 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 D Q 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 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 | 258.183 |
| Exact Mass | 258.183 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9024 |
| Human Intestinal Absorption | HIA+ | 0.9167 |
| Caco-2 Permeability | Caco2+ | 0.5963 |
| P-glycoprotein Substrate | Non-substrate | 0.6802 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8282 |
| Non-inhibitor | 0.7365 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8991 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8790 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8605 |
| CYP450 2D6 Substrate | Non-substrate | 0.8948 |
| CYP450 3A4 Substrate | Non-substrate | 0.5871 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9283 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8662 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9494 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9419 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9303 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9142 |
| Non-inhibitor | 0.9401 | |
| AMES Toxicity | Non AMES toxic | 0.9341 |
| Carcinogens | Carcinogens | 0.5190 |
| Fish Toxicity | High FHMT | 0.9578 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9905 |
| Honey Bee Toxicity | High HBT | 0.7417 |
| Biodegradation | Ready biodegradable | 0.7108 |
| Acute Oral Toxicity | IV | 0.6645 |
| Carcinogenicity (Three-class) | Non-required | 0.5920 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4511 | LogS |
| Caco-2 Permeability | 0.8551 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5353 | LD50, mol/kg |
| Fish Toxicity | 0.6962 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6034 | 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