2-NONANONE PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-NONANONE PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 165191-91-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 246089 |
| IUPAC Name | 2-heptyl-2,4-dimethyl-1,3-dioxolane |
| InChI | InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3 |
| InChI Key | AEGTXRAMXBTODF-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC1(OCC(O1)C)C |
| Molecular Formula | C12H24O2 |
| Wikipedia | 2-nonanone propyleneglycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.322 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 158.0 |
| 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 S 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 A A A A A A A A A A A A A A A A A A A A A A A A R A A I A A A A i A A A E A A A G 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 | 200.178 |
| Exact Mass | 200.178 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9884 |
| Human Intestinal Absorption | HIA+ | 0.9881 |
| Caco-2 Permeability | Caco2+ | 0.6435 |
| P-glycoprotein Substrate | Non-substrate | 0.6987 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7708 |
| Non-inhibitor | 0.5567 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8436 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5126 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8816 |
| CYP450 2D6 Substrate | Non-substrate | 0.8182 |
| CYP450 3A4 Substrate | Non-substrate | 0.5367 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7297 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8009 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9064 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7769 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8077 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8042 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9568 |
| Non-inhibitor | 0.8121 | |
| AMES Toxicity | Non AMES toxic | 0.9199 |
| Carcinogens | Non-carcinogens | 0.7157 |
| Fish Toxicity | Low FHMT | 0.7658 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9895 |
| Honey Bee Toxicity | High HBT | 0.7250 |
| Biodegradation | Not ready biodegradable | 0.5402 |
| Acute Oral Toxicity | III | 0.8896 |
| Carcinogenicity (Three-class) | Non-required | 0.5831 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5135 | LogS |
| Caco-2 Permeability | 1.1370 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6245 | LD50, mol/kg |
| Fish Toxicity | 2.1180 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7851 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Acetals |
| Direct Parent | Ketals |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Ketal - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
From ClassyFire