HEXANAL OCTANE-1,3-DIOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | HEXANAL OCTANE-1,3-DIOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 202188-46-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526993 |
| IUPAC Name | 2,4-dipentyl-1,3-dioxane |
| InChI | InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3 |
| InChI Key | JTGGXBHDIVDFHP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1CCOC(O1)CCCCC |
| Molecular Formula | C14H28O2 |
| Wikipedia | hexanal octane-1,3-diol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.376 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 159.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 k 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 w g A M C C A A A B 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 Q A A I A A A A i A A A F A A A E A A G A w 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 | 18.5 |
| Monoisotopic Mass | 228.209 |
| Exact Mass | 228.209 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9861 |
| Human Intestinal Absorption | HIA+ | 0.9880 |
| Caco-2 Permeability | Caco2+ | 0.7421 |
| P-glycoprotein Substrate | Non-substrate | 0.6673 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8712 |
| Non-inhibitor | 0.9305 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8055 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5206 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9008 |
| CYP450 2D6 Substrate | Non-substrate | 0.8022 |
| CYP450 3A4 Substrate | Non-substrate | 0.6503 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5901 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8635 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7516 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8452 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8392 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7840 |
| Non-inhibitor | 0.8955 | |
| AMES Toxicity | Non AMES toxic | 0.8255 |
| Carcinogens | Non-carcinogens | 0.7872 |
| Fish Toxicity | Low FHMT | 0.8433 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9851 |
| Honey Bee Toxicity | High HBT | 0.6582 |
| Biodegradation | Ready biodegradable | 0.7514 |
| Acute Oral Toxicity | III | 0.8326 |
| Carcinogenicity (Three-class) | Non-required | 0.6113 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1374 | LogS |
| Caco-2 Permeability | 1.3648 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5074 | LD50, mol/kg |
| Fish Toxicity | 2.0500 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5286 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,3-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire