Citral diethyl acetal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Citral diethyl acetal |
| CAS number | 7492-66-2 |
| COE number | 38 |
| JECFA number | 948 |
| Flavouring type | substances |
| FL No. | 06.004 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 98% (sum of isomers + hemiacetals + citral) |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5365794 |
| IUPAC Name | (2E)-1,1-diethoxy-3,7-dimethylocta-2,6-diene |
| InChI | InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+ |
| InChI Key | NTXGFKWLJFHGGJ-ACCUITESSA-N |
| Canonical SMILES | CCOC(C=C(C)CCC=C(C)C)OCC |
| Molecular Formula | C14H26O2 |
| Wikipedia | geranial diethyl acetal |
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 | 8 |
| Complexity | 219.0 |
| 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 i E A A A g A A M 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 | 226.193 |
| Exact Mass | 226.193 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| 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 | 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+ | 0.9058 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.6669 |
| P-glycoprotein Substrate | Non-substrate | 0.6204 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6897 |
| Non-inhibitor | 0.5983 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8410 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3807 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8830 |
| CYP450 2D6 Substrate | Non-substrate | 0.8498 |
| CYP450 3A4 Substrate | Non-substrate | 0.5220 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8182 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9119 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9160 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8654 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9600 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6738 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8422 |
| Non-inhibitor | 0.9025 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6378 |
| Fish Toxicity | High FHMT | 0.8942 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9854 |
| Honey Bee Toxicity | High HBT | 0.8713 |
| Biodegradation | Ready biodegradable | 0.9369 |
| Acute Oral Toxicity | III | 0.8952 |
| Carcinogenicity (Three-class) | Non-required | 0.5452 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1553 | LogS |
| Caco-2 Permeability | 1.1720 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6869 | LD50, mol/kg |
| Fish Toxicity | 0.8497 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3588 | 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