6-METHYL-5-HEPTEN-2-ONE PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 6-METHYL-5-HEPTEN-2-ONE PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 68258-95-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 109257 |
| IUPAC Name | 2,4-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxolane |
| InChI | InChI=1S/C11H20O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,10H,5,7-8H2,1-4H3 |
| InChI Key | WBZMYLUNPPFHTA-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)(C)CCC=C(C)C |
| Molecular Formula | C11H20O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 194.0 |
| 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 D B S g g A I C C A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g R A A I A A Q A i A A A E g A A O A A I 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 = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 184.146 |
| Exact Mass | 184.146 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9674 |
| Human Intestinal Absorption | HIA+ | 0.9854 |
| Caco-2 Permeability | Caco2+ | 0.5897 |
| P-glycoprotein Substrate | Non-substrate | 0.6050 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5746 |
| Inhibitor | 0.5644 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7932 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5550 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8832 |
| CYP450 2D6 Substrate | Non-substrate | 0.8384 |
| CYP450 3A4 Substrate | Substrate | 0.5777 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6926 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8020 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9013 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7699 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8601 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7412 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9296 |
| Non-inhibitor | 0.8536 | |
| AMES Toxicity | Non AMES toxic | 0.8450 |
| Carcinogens | Non-carcinogens | 0.7823 |
| Fish Toxicity | High FHMT | 0.5165 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9970 |
| Honey Bee Toxicity | High HBT | 0.8092 |
| Biodegradation | Ready biodegradable | 0.7186 |
| Acute Oral Toxicity | III | 0.8518 |
| Carcinogenicity (Three-class) | Non-required | 0.5341 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3809 | LogS |
| Caco-2 Permeability | 1.0283 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6609 | LD50, mol/kg |
| Fish Toxicity | 1.4540 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8363 | 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