ACETALDEHYDE DI-CIS-3-HEXENYL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ACETALDEHYDE DI-CIS-3-HEXENYL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 63449-64-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5367767 |
| IUPAC Name | (Z)-1-[1-[(Z)-hex-3-enoxy]ethoxy]hex-3-ene |
| InChI | InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3/b8-6-,9-7- |
| InChI Key | KCPFRJBAXWUXIG-VRHVFUOLSA-N |
| Canonical SMILES | CCC=CCCOC(C)OCCC=CCC |
| Molecular Formula | C14H26O2 |
| Wikipedia | di(cis-3-hexenyl)acetalacetaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.36 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Complexity | 165.0 |
| 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 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 A C 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 Q A A A A A Q A i A A A A Q A A M 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 | 226.193 |
| Exact Mass | 226.193 |
| XLogP3 | None |
| XLogP3-AA | 4.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| 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+ | 0.9667 |
| Human Intestinal Absorption | HIA+ | 0.9871 |
| Caco-2 Permeability | Caco2+ | 0.7150 |
| P-glycoprotein Substrate | Non-substrate | 0.6807 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8445 |
| Non-inhibitor | 0.8073 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8530 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3682 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8541 |
| CYP450 2D6 Substrate | Non-substrate | 0.8724 |
| CYP450 3A4 Substrate | Non-substrate | 0.6172 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7216 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9193 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9140 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9501 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7075 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7681 |
| Non-inhibitor | 0.8641 | |
| AMES Toxicity | Non AMES toxic | 0.6640 |
| Carcinogens | Carcinogens | 0.6464 |
| Fish Toxicity | High FHMT | 0.8191 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9906 |
| Honey Bee Toxicity | High HBT | 0.8294 |
| Biodegradation | Not ready biodegradable | 0.6382 |
| Acute Oral Toxicity | III | 0.9652 |
| Carcinogenicity (Three-class) | Non-required | 0.6688 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9136 | LogS |
| Caco-2 Permeability | 1.0993 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7428 | LD50, mol/kg |
| Fish Toxicity | 1.0210 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2975 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire