6-Methylhepta-3,5-dien-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 6-Methylhepta-3,5-dien-2-one |
| CAS number | 1604-28-0 |
| COE number | 11143 |
| JECFA number | 1134 |
| Flavouring type | substances |
| FL No. | 07.099 |
| 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 | 5370101 |
| IUPAC Name | (3E)-6-methylhepta-3,5-dien-2-one |
| InChI | InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+ |
| InChI Key | KSKXSFZGARKWOW-GQCTYLIASA-N |
| Canonical SMILES | CC(=CC=CC(=O)C)C |
| Molecular Formula | C8H12O |
| Wikipedia | 6-Methyl-3,5-heptadien-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.183 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 148.0 |
| 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 A 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 A S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A A A A E g I A A A A A Q A A A A A A A A A I g Y 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 124.089 |
| Exact Mass | 124.089 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9238 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.7293 |
| P-glycoprotein Substrate | Non-substrate | 0.7244 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7291 |
| Non-inhibitor | 0.9188 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9112 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4824 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8439 |
| CYP450 2D6 Substrate | Non-substrate | 0.8978 |
| CYP450 3A4 Substrate | Non-substrate | 0.5837 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8181 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8991 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9379 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8431 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9546 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6440 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9268 |
| Non-inhibitor | 0.9476 | |
| AMES Toxicity | Non AMES toxic | 0.9149 |
| Carcinogens | Carcinogens | 0.7223 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5766 |
| Honey Bee Toxicity | High HBT | 0.8987 |
| Biodegradation | Ready biodegradable | 0.8089 |
| Acute Oral Toxicity | III | 0.8148 |
| Carcinogenicity (Three-class) | Non-required | 0.5338 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8971 | LogS |
| Caco-2 Permeability | 1.6893 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9744 | LD50, mol/kg |
| Fish Toxicity | 1.6458 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5193 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Enones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. |
From ClassyFire