(+/-)-TRANS- AND CIS-2-HEXENAL PROPYLENE GLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | (+/-)-TRANS- AND CIS-2-HEXENAL PROPYLENE GLYCOL ACETAL |
| FEMA Number | 4272 |
| CAS Reg.No.(or other ID) | 94089-21-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5370364 |
| IUPAC Name | 4-methyl-2-[(E)-pent-1-enyl]-1,3-dioxolane |
| InChI | InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+ |
| InChI Key | WMWBRDXHCMVBJG-AATRIKPKSA-N |
| Canonical SMILES | CCCC=CC1OCC(O1)C |
| Molecular Formula | C9H16O2 |
| Wikipedia | (2E)-2-hexenal propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 132.0 |
| 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 w g A M C C A A A B A C A A C B C A A A A A A A g A A A I C A A A A A g R B A A A I Q A i E A A A g A A O I 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 | 156.115 |
| Exact Mass | 156.115 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9889 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.6477 |
| P-glycoprotein Substrate | Non-substrate | 0.7785 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7610 |
| Non-inhibitor | 0.8564 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8645 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4515 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8646 |
| CYP450 2D6 Substrate | Non-substrate | 0.8512 |
| CYP450 3A4 Substrate | Non-substrate | 0.6187 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5420 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8546 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8979 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7408 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9048 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6472 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9214 |
| Non-inhibitor | 0.9558 | |
| AMES Toxicity | Non AMES toxic | 0.7751 |
| Carcinogens | Non-carcinogens | 0.7530 |
| Fish Toxicity | Low FHMT | 0.8996 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9381 |
| Honey Bee Toxicity | High HBT | 0.7440 |
| Biodegradation | Ready biodegradable | 0.8606 |
| Acute Oral Toxicity | III | 0.8741 |
| Carcinogenicity (Three-class) | Non-required | 0.4435 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0697 | LogS |
| Caco-2 Permeability | 1.3757 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8865 | LD50, mol/kg |
| Fish Toxicity | 2.5009 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3382 | 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