3-Methyl-2-cyclopenten-1-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Methyl-2-cyclopenten-1-one |
| CAS number | 2758-18-1 |
| COE number | 11137 |
| JECFA number | 1105 |
| Flavouring type | substances |
| FL No. | 07.112 |
| 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 | 17691 |
| IUPAC Name | 3-methylcyclopent-2-en-1-one |
| InChI | InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 |
| InChI Key | CHCCBPDEADMNCI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=O)CC1 |
| Molecular Formula | C6H8O |
| Wikipedia | 3-methyl-2-cyclopenten-1-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.129 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 122.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A A A A A A A A A A A A A A A A A A A A Q 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 A 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 Q M 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 96.058 |
| Exact Mass | 96.058 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9605 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7868 |
| P-glycoprotein Substrate | Non-substrate | 0.6486 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6264 |
| Non-inhibitor | 0.9823 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7742 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3774 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8202 |
| CYP450 2D6 Substrate | Non-substrate | 0.8634 |
| CYP450 3A4 Substrate | Non-substrate | 0.5220 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5985 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9356 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9287 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8528 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9708 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8509 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8139 |
| Non-inhibitor | 0.9208 | |
| AMES Toxicity | Non AMES toxic | 0.9310 |
| Carcinogens | Non-carcinogens | 0.8275 |
| Fish Toxicity | Low FHMT | 0.6898 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8364 |
| Honey Bee Toxicity | High HBT | 0.8252 |
| Biodegradation | Ready biodegradable | 0.9431 |
| Acute Oral Toxicity | III | 0.8342 |
| Carcinogenicity (Three-class) | Non-required | 0.5064 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8010 | LogS |
| Caco-2 Permeability | 1.6995 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8399 | LD50, mol/kg |
| Fish Toxicity | 1.8382 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1978 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire