3,3,5-TRIMETHYL CYCLOHEXANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | CYCLONOL, HOMOMENTHOL, 1-METHYL-3,3-DIMETHYL CYCLOHEXAN-5-OL |
| Chemical Names: | 3,3,5-TRIMETHYLCYCLOHEXANOL |
| CAS number: | 116-02-9 |
| JECFA number: | 1099 |
| FEMA number: | 3962 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/95 |
| Tox Monograph: | FAS 50-JECFA 59/331 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/70 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8298 |
| IUPAC Name | 3,3,5-trimethylcyclohexan-1-ol |
| InChI | InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3 |
| InChI Key | BRRVXFOKWJKTGG-UHFFFAOYSA-N |
| Canonical SMILES | CC1CC(CC(C1)(C)C)O |
| Molecular Formula | C9H18O |
| Wikipedia | 3,3,5-trimethylcyclohexanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.242 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 118.0 |
| 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 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 x S g g A I 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 E A I A A A A A Q A A E A A A A A A G A w F A P A A A A A A A A A A A A A A Y A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 142.136 |
| Exact Mass | 142.136 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9689 |
| Human Intestinal Absorption | HIA+ | 0.9891 |
| Caco-2 Permeability | Caco2+ | 0.7572 |
| P-glycoprotein Substrate | Non-substrate | 0.6484 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8677 |
| Non-inhibitor | 0.9564 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9073 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4853 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7833 |
| CYP450 2D6 Substrate | Non-substrate | 0.7877 |
| CYP450 3A4 Substrate | Substrate | 0.5725 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8282 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8117 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9469 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8526 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9466 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9581 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9668 |
| Non-inhibitor | 0.8687 | |
| AMES Toxicity | Non AMES toxic | 0.8842 |
| Carcinogens | Non-carcinogens | 0.6840 |
| Fish Toxicity | Low FHMT | 0.5853 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5780 |
| Honey Bee Toxicity | High HBT | 0.8103 |
| Biodegradation | Not ready biodegradable | 0.9278 |
| Acute Oral Toxicity | III | 0.7842 |
| Carcinogenicity (Three-class) | Non-required | 0.6634 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5202 | LogS |
| Caco-2 Permeability | 1.5195 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7341 | LD50, mol/kg |
| Fish Toxicity | 2.9171 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0626 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Secondary alcohols |
| Direct Parent | Cyclohexanols |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring. |
From ClassyFire