2,6-DIMETHYL-5-HEPTENAL PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2,6-DIMETHYL-5-HEPTENAL PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 74094-63-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44153717 |
| IUPAC Name | 4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane |
| InChI | InChI=1S/C12H22O2/c1-9(2)6-5-7-10(3)12-13-8-11(4)14-12/h6,10-12H,5,7-8H2,1-4H3 |
| InChI Key | UVCDCGGGCGCIRU-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C(C)CCC=C(C)C |
| Molecular Formula | C12H22O2 |
| Wikipedia | 2,6-dimethyl-5-heptenal propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.306 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 195.0 |
| 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 R S w g A M 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 K A A A A 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 A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 198.162 |
| Exact Mass | 198.162 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9639 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.5986 |
| P-glycoprotein Substrate | Non-substrate | 0.6904 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5153 |
| Non-inhibitor | 0.5050 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7740 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5125 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8821 |
| CYP450 2D6 Substrate | Non-substrate | 0.8303 |
| CYP450 3A4 Substrate | Substrate | 0.5523 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6563 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8131 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8888 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7743 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9008 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7394 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8785 |
| Non-inhibitor | 0.9082 | |
| AMES Toxicity | Non AMES toxic | 0.8078 |
| Carcinogens | Non-carcinogens | 0.7856 |
| Fish Toxicity | Low FHMT | 0.6357 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9940 |
| Honey Bee Toxicity | High HBT | 0.8040 |
| Biodegradation | Ready biodegradable | 0.9278 |
| Acute Oral Toxicity | III | 0.8581 |
| Carcinogenicity (Three-class) | Non-required | 0.5255 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8916 | LogS |
| Caco-2 Permeability | 1.1180 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4963 | LD50, mol/kg |
| Fish Toxicity | 1.4671 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4588 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - 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-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire