Ethyl geranyl ether
General Information
| Chemical name | Ethyl geranyl ether |
| CAS number | 40267-72-9 |
| Flavouring type | substances |
| FL No. | 03.015 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5365847 |
| IUPAC Name | (2E)-1-ethoxy-3,7-dimethylocta-2,6-diene |
| InChI | InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+ |
| InChI Key | LOUIMJFJROISMD-FMIVXFBMSA-N |
| Canonical SMILES | CCOCC=C(C)CCC=C(C)C |
| Molecular Formula | C12H22O |
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 | 174.0 |
| 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 A C 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 A C A A A A A g A B A I A I Q A C 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 | 9.2 |
| Monoisotopic Mass | 182.167 |
| Exact Mass | 182.167 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9346 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6569 |
| P-glycoprotein Substrate | Substrate | 0.5923 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5621 |
| Non-inhibitor | 0.5383 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8115 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5524 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8797 |
| CYP450 2D6 Substrate | Non-substrate | 0.8047 |
| CYP450 3A4 Substrate | Non-substrate | 0.5284 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8014 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9273 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9224 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8819 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9702 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7779 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6086 |
| Non-inhibitor | 0.7541 | |
| AMES Toxicity | Non AMES toxic | 0.8954 |
| Carcinogens | Carcinogens | 0.6461 |
| Fish Toxicity | High FHMT | 0.9598 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9542 |
| Honey Bee Toxicity | High HBT | 0.8451 |
| Biodegradation | Ready biodegradable | 0.8157 |
| Acute Oral Toxicity | III | 0.8556 |
| Carcinogenicity (Three-class) | Non-required | 0.5016 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9178 | LogS |
| Caco-2 Permeability | 1.2165 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5931 | LD50, mol/kg |
| Fish Toxicity | 0.3800 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6157 | 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