7-Methyl-3-octenone-2
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 7-Methyl-3-octenone-2 |
| CAS number | 33046-81-0 |
| JECFA number | 1135 |
| Flavouring type | substances |
| FL No. | 07.177 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 94%; secondary components 2-4% 7-methyl-4-octen-2-one, 5,6-dimethyl-3-hepten-2one and 3-nonen-2-one |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5363231 |
| IUPAC Name | (E)-7-methyloct-3-en-2-one |
| InChI | InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+ |
| InChI Key | QFSMRIFNMXHJQK-FNORWQNLSA-N |
| Canonical SMILES | CC(C)CCC=CC(=O)C |
| Molecular Formula | C9H16O |
| Wikipedia | (3E)-7-methyl-3-octen-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 123.0 |
| 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 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 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 A A A E g A A A I A A Q A A A A A A g A A I A Y I A A A A M 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 | 140.12 |
| Exact Mass | 140.12 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9899 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.8297 |
| P-glycoprotein Substrate | Non-substrate | 0.6848 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7705 |
| Inhibitor | 0.5307 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8768 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4515 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7798 |
| CYP450 2D6 Substrate | Non-substrate | 0.8211 |
| CYP450 3A4 Substrate | Non-substrate | 0.5490 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5611 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9396 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9641 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9343 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9869 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8166 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8927 |
| Non-inhibitor | 0.9089 | |
| AMES Toxicity | Non AMES toxic | 0.8991 |
| Carcinogens | Carcinogens | 0.6227 |
| Fish Toxicity | High FHMT | 0.8466 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8968 |
| Honey Bee Toxicity | High HBT | 0.8155 |
| Biodegradation | Ready biodegradable | 0.7624 |
| Acute Oral Toxicity | III | 0.7851 |
| Carcinogenicity (Three-class) | Non-required | 0.6405 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1874 | LogS |
| Caco-2 Permeability | 1.6496 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5546 | LD50, mol/kg |
| Fish Toxicity | 1.3651 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6630 | 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