CITRAL DIMETHYL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CITRAL DIMETHYL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7549-37-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352435 |
| IUPAC Name | (2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene |
| InChI | InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9+ |
| InChI Key | ZSKAJFSSXURRGL-PKNBQFBNSA-N |
| Canonical SMILES | CC(=CCCC(=CC(OC)OC)C)C |
| Molecular Formula | C12H22O2 |
| Wikipedia | geranial dimethyl 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 | 6 |
| Complexity | 196.0 |
| 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 D A C 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 Q B A I A I Q A g E A A A g A A I 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 | 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 | 0 |
| 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+ | 0.9391 |
| Human Intestinal Absorption | HIA+ | 0.9742 |
| Caco-2 Permeability | Caco2+ | 0.6999 |
| P-glycoprotein Substrate | Non-substrate | 0.6806 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7060 |
| Non-inhibitor | 0.5631 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8738 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4404 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8439 |
| CYP450 2D6 Substrate | Non-substrate | 0.8579 |
| CYP450 3A4 Substrate | Substrate | 0.5209 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8882 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9223 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9448 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8844 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9793 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7829 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8773 |
| Non-inhibitor | 0.9455 | |
| AMES Toxicity | Non AMES toxic | 0.8346 |
| Carcinogens | Carcinogens | 0.5423 |
| Fish Toxicity | High FHMT | 0.7473 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6714 |
| Honey Bee Toxicity | High HBT | 0.8885 |
| Biodegradation | Ready biodegradable | 0.9192 |
| Acute Oral Toxicity | III | 0.8827 |
| Carcinogenicity (Three-class) | Non-required | 0.5766 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0828 | LogS |
| Caco-2 Permeability | 1.3647 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5917 | LD50, mol/kg |
| Fish Toxicity | 1.1866 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3921 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire