2,6,6-TRIMETHYL-1&2-CYCLOHEXEN-1-CARBOXALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | alpha- and beta-CYCLOCITRAL (50-50 MIXTURE) |
| Chemical Names: | 2,6,6-TRIMETHYLCYCLOHEX-1-ENE-1-CARBOXALDEHYDE AND 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1-CARBOXALDEHYDE |
| CAS number: | 432-25-7 |
| COE number: | 2133 |
| JECFA number: | 979 |
| FEMA number: | 3639 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2019 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 87 |
| Specs Code: | R |
| Comments: | Considered for specification only |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9895 |
| IUPAC Name | 2,6,6-trimethylcyclohexene-1-carbaldehyde |
| InChI | InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3 |
| InChI Key | MOQGCGNUWBPGTQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(CCC1)(C)C)C=O |
| Molecular Formula | C10H16O |
| Wikipedia | β-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 | 199.0 |
| 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 E g A A B I A A A A A A A A A g A A I A Q 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 | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9700 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.7650 |
| P-glycoprotein Substrate | Non-substrate | 0.5638 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6986 |
| Non-inhibitor | 0.6795 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8117 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5203 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8396 |
| CYP450 2D6 Substrate | Non-substrate | 0.8698 |
| CYP450 3A4 Substrate | Substrate | 0.5865 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8525 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8872 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9536 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8739 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9546 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9136 |
| Non-inhibitor | 0.9110 | |
| AMES Toxicity | Non AMES toxic | 0.8519 |
| Carcinogens | Non-carcinogens | 0.6906 |
| Fish Toxicity | High FHMT | 0.9484 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9862 |
| Honey Bee Toxicity | High HBT | 0.8142 |
| Biodegradation | Not ready biodegradable | 0.5780 |
| Acute Oral Toxicity | III | 0.8115 |
| Carcinogenicity (Three-class) | Non-required | 0.5578 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6107 | LogS |
| Caco-2 Permeability | 1.9884 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6946 | LD50, mol/kg |
| Fish Toxicity | -0.0554 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4195 | 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