4-Isopropylcyclohex-2-en-1-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Isopropylcyclohex-2-en-1-one |
| CAS number | 500-02-7 |
| COE number | 11127 |
| JECFA number | 1110 |
| Flavouring type | substances |
| FL No. | 07.172 |
| 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 | 92780 |
| IUPAC Name | 4-propan-2-ylcyclohex-2-en-1-one |
| InChI | InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3 |
| InChI Key | AANMVENRNJYEMK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1CCC(=O)C=C1 |
| Molecular Formula | C9H14O |
| Wikipedia | 4-isopropyl-2-cyclohexenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.21 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 156.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 Q S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I C A E A A E g A A B I A A Q A A A A A A g A A I A Y M I i E A O 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 | 138.104 |
| Exact Mass | 138.104 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9639 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.8589 |
| P-glycoprotein Substrate | Non-substrate | 0.6561 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8070 |
| Non-inhibitor | 0.9841 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7947 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6100 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7765 |
| CYP450 2D6 Substrate | Non-substrate | 0.8269 |
| CYP450 3A4 Substrate | Substrate | 0.5087 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6884 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9256 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9477 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9209 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9594 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9230 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8933 |
| Non-inhibitor | 0.9303 | |
| AMES Toxicity | Non AMES toxic | 0.8875 |
| Carcinogens | Non-carcinogens | 0.8217 |
| Fish Toxicity | High FHMT | 0.5590 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.7982 |
| Biodegradation | Ready biodegradable | 0.5435 |
| Acute Oral Toxicity | III | 0.6564 |
| Carcinogenicity (Three-class) | Non-required | 0.6955 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3979 | LogS |
| Caco-2 Permeability | 1.9290 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8337 | LD50, mol/kg |
| Fish Toxicity | 2.3936 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1392 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Cyclic ketones |
| Direct Parent | Cyclohexenones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
From ClassyFire