2-ETHYL-1,3,3-TRIMETHYL-2-NORBORNANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-ETHYLFENCHOL |
| Chemical Names: | 2-ETHYL-1,3,3-TRIMETHYLBICYCLO[2.2.1] HEPTAN-2-OL |
| CAS number: | 18368-91-7 |
| COE number: | 10208 |
| JECFA number: | 440 |
| FEMA number: | 3491 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/79 |
| Tox Monograph: | FAS 42-JECFA 51/293 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/118 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 106997 |
| IUPAC Name | 3-ethyl-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol |
| InChI | InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3 |
| InChI Key | KIPCKEJKGCXRGA-UHFFFAOYSA-N |
| Canonical SMILES | CCC1(C(C2CCC1(C2)C)(C)C)O |
| Molecular Formula | C12H22O |
| Wikipedia | 2-ethyl fenchol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.307 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 233.0 |
| 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 Y M A A A A w A A A A A A A A A A A A A A A A G g A A C A A A D 0 S A g A A C A A A A A g 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 I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A C A A A Y A A D A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 182.167 |
| Exact Mass | 182.167 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.7933 |
| P-glycoprotein Substrate | Substrate | 0.5487 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7024 |
| Non-inhibitor | 0.8490 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8754 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5682 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8096 |
| CYP450 2D6 Substrate | Non-substrate | 0.8543 |
| CYP450 3A4 Substrate | Substrate | 0.6614 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7790 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8008 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9498 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8937 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8944 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8592 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9048 |
| Non-inhibitor | 0.7450 | |
| AMES Toxicity | Non AMES toxic | 0.8933 |
| Carcinogens | Non-carcinogens | 0.8286 |
| Fish Toxicity | High FHMT | 0.9073 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9943 |
| Honey Bee Toxicity | High HBT | 0.8094 |
| Biodegradation | Not ready biodegradable | 0.8794 |
| Acute Oral Toxicity | III | 0.7964 |
| Carcinogenicity (Three-class) | Non-required | 0.7124 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7574 | LogS |
| Caco-2 Permeability | 1.4612 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0358 | LD50, mol/kg |
| Fish Toxicity | 1.0043 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9856 | 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 | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Fenchane monoterpenoid - Bicyclic monoterpenoid - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire