2,6,6-Trimethylcyclohex-2-ene-1-carboxaldehyde
General Information
| Chemical name | 2,6,6-Trimethylcyclohex-2-ene-1-carboxaldehyde |
| CAS number | 432-24-6 |
| Flavouring type | substances |
| FL No. | 05.182 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 94143 |
| IUPAC Name | 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde |
| InChI | InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3 |
| InChI Key | ZVZRJSHOOULAGB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCCC(C1C=O)(C)C |
| Molecular Formula | C10H16O |
| Wikipedia | α-cyclocitral |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 189.0 |
| 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 w C g g A I C A A A A A A C I A i h S 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 Q A A A A A A g A A I A A M I i A A P 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 A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9728 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.7816 |
| P-glycoprotein Substrate | Non-substrate | 0.5423 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6998 |
| Non-inhibitor | 0.8178 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8304 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5032 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8275 |
| CYP450 2D6 Substrate | Non-substrate | 0.8678 |
| CYP450 3A4 Substrate | Substrate | 0.5953 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8088 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8955 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9408 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8570 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9366 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7087 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9399 |
| Non-inhibitor | 0.9185 | |
| AMES Toxicity | Non AMES toxic | 0.9012 |
| Carcinogens | Non-carcinogens | 0.6735 |
| Fish Toxicity | High FHMT | 0.8758 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9558 |
| Honey Bee Toxicity | High HBT | 0.8140 |
| Biodegradation | Not ready biodegradable | 0.5886 |
| Acute Oral Toxicity | III | 0.8690 |
| Carcinogenicity (Three-class) | Non-required | 0.5466 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1120 | LogS |
| Caco-2 Permeability | 2.1302 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7145 | LD50, mol/kg |
| Fish Toxicity | 0.4097 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2276 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic oxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic oxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. |
From ClassyFire