2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 472-66-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61124 |
| IUPAC Name | 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde |
| InChI | InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3 |
| InChI Key | VHTFHZGAMYUZEP-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(CCC1)(C)C)CC=O |
| Molecular Formula | C11H18O |
| Wikipedia | β-homocyclocitral |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.264 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 211.0 |
| 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 g 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 g C g g A I C A A A A A A C I A g h Q g A A A A A A g A A A A C A E A A A g A A B I A A A A A A A A A g A A I A A M I i M C P 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 | 17.1 |
| Monoisotopic Mass | 166.136 |
| Exact Mass | 166.136 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9763 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.7649 |
| P-glycoprotein Substrate | Substrate | 0.5080 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6729 |
| Non-inhibitor | 0.5893 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8069 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4357 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8454 |
| CYP450 2D6 Substrate | Non-substrate | 0.8716 |
| CYP450 3A4 Substrate | Substrate | 0.5952 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7763 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9066 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9605 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8971 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7360 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7987 |
| Non-inhibitor | 0.8514 | |
| AMES Toxicity | Non AMES toxic | 0.8834 |
| Carcinogens | Non-carcinogens | 0.6947 |
| Fish Toxicity | High FHMT | 0.9728 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.7992 |
| Biodegradation | Not ready biodegradable | 0.8377 |
| Acute Oral Toxicity | III | 0.7140 |
| Carcinogenicity (Three-class) | Non-required | 0.5541 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4263 | LogS |
| Caco-2 Permeability | 1.7225 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8188 | LD50, mol/kg |
| Fish Toxicity | -0.4124 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1360 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
From ClassyFire