2,4,6-Trimethylcyclohex-3-ene-1-carbaldehyde
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Basic Info
| Common Name | 2,4,6-Trimethylcyclohex-3-ene-1-carbaldehyde(F02948) |
| 2D Structure | |
| Description | CASrn in Register refers to "Incompletely defined structure" (positions of two methyl groups not assigned). Mixture of isomers. |
| FRCD ID | F02948 |
| CAS Number | 1423-46-7 |
| PubChem CID | 101150 |
| Formula | C10H16O |
| IUPAC Name | 2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde |
| InChI Key | YJSUCBQWLKRPDL-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3 |
| Canonical SMILES | CC1CC(=CC(C1C=O)C)C |
| Isomeric SMILES | CC1CC(=CC(C1C=O)C)C |
| Synonyms |
1423-46-7
2,4,6-Trimethyl-3-cyclohexene-1-carboxaldehyde
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
2,4,6-Trimethylcyclohex-3-enecarbaldehyde
2,4,6-Trimethyl-3-cyclohexen-1-carboxaldehyde
2,4,6-Trimethyl-4-cyclohexene-1-carboxaldehyde
Vertonal
2,4,6-Trimethyl-3-cyclohexene-1-carbaldehyde
YJSUCBQWLKRPDL-UHFFFAOYSA-N
3-Cyclohexene-1-carboxaldehyde, 2,4,6-trimethyl-
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 181 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9613 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8249 |
| P-glycoprotein Substrate | Non-substrate | 0.7258 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7150 |
| Non-inhibitor | 0.9152 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8839 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4329 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8464 |
| CYP450 2D6 Substrate | Non-substrate | 0.8708 |
| CYP450 3A4 Substrate | Non-substrate | 0.5825 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7953 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9253 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8814 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9413 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6116 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8958 |
| Non-inhibitor | 0.9347 | |
| AMES Toxicity | Non AMES toxic | 0.9028 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.7606 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9772 |
| Honey Bee Toxicity | High HBT | 0.8363 |
| Biodegradation | Ready biodegradable | 0.5343 |
| Acute Oral Toxicity | III | 0.8294 |
| Carcinogenicity (Three-class) | Non-required | 0.5027 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0680 | LogS |
| Caco-2 Permeability | 2.1170 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5410 | LD50, mol/kg |
| Fish Toxicity | 0.5291 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0622 | pIGC50, ug/L |