ETHYL LINALYL ETHER
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 72845-33-1 |
| JECFA number: | 2134 |
| FEMA number: | 4591 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 175211 |
| IUPAC Name | 3-ethoxy-3,7-dimethylocta-1,6-diene |
| InChI | InChI=1S/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3 |
| InChI Key | GSFBRCUXDDCNKV-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(C)(CCC=C(C)C)C=C |
| Molecular Formula | C12H22O |
| Wikipedia | ethyl linalyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.307 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 178.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A G g A A A A A A D E S g g A I C A A A A B A C A A i B C A A A A A A A g A A A I C A A A A A g A B A I A I Q A C A A A E g A A I I A I 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 | 9.2 |
| Monoisotopic Mass | 182.167 |
| Exact Mass | 182.167 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9686 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.6694 |
| P-glycoprotein Substrate | Substrate | 0.5357 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5523 |
| Non-inhibitor | 0.5368 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8176 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4272 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9077 |
| CYP450 2D6 Substrate | Non-substrate | 0.8526 |
| CYP450 3A4 Substrate | Substrate | 0.5992 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6656 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8402 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7838 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8678 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8357 |
| Non-inhibitor | 0.7363 | |
| AMES Toxicity | Non AMES toxic | 0.8906 |
| Carcinogens | Carcinogens | 0.6225 |
| Fish Toxicity | High FHMT | 0.9397 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9274 |
| Honey Bee Toxicity | High HBT | 0.8751 |
| Biodegradation | Ready biodegradable | 0.6448 |
| Acute Oral Toxicity | III | 0.9015 |
| Carcinogenicity (Three-class) | Non-required | 0.4845 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3390 | LogS |
| Caco-2 Permeability | 1.2465 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7712 | LD50, mol/kg |
| Fish Toxicity | 0.3467 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0326 | 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 - Ether - Dialkyl ether - 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