6-Pentyl-2H-pyran-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 6-Pentyl-2H-pyran-2-one |
| CAS number | 27593-23-3 |
| COE number | 10967 |
| JECFA number | 245 |
| Flavouring type | substances |
| FL No. | 10.031 |
| 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 | 33960 |
| IUPAC Name | 6-pentylpyran-2-one |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3 |
| InChI Key | MAUFTTLGOUBZNA-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1=CC=CC(=O)O1 |
| Molecular Formula | C10H14O2 |
| Wikipedia | 5-hydroxy-2,4-decadienoic acid δ-lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 214.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 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 C A S A g A A C C A A A B A C I A C D S C A A A C A A g I A A I C A A A A E g I B A I A I Q A C E A A E g A A I o Y O A Q 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 | 26.3 |
| Monoisotopic Mass | 166.099 |
| Exact Mass | 166.099 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9667 |
| Human Intestinal Absorption | HIA+ | 0.9865 |
| Caco-2 Permeability | Caco2+ | 0.8328 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8755 |
| Non-inhibitor | 0.9480 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8362 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4664 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7856 |
| CYP450 2D6 Substrate | Non-substrate | 0.8223 |
| CYP450 3A4 Substrate | Non-substrate | 0.6196 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7201 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7833 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8880 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5420 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8438 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8124 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6602 |
| Non-inhibitor | 0.8808 | |
| AMES Toxicity | Non AMES toxic | 0.9585 |
| Carcinogens | Non-carcinogens | 0.8876 |
| Fish Toxicity | High FHMT | 0.5631 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9366 |
| Honey Bee Toxicity | High HBT | 0.6456 |
| Biodegradation | Ready biodegradable | 0.7514 |
| Acute Oral Toxicity | III | 0.8912 |
| Carcinogenicity (Three-class) | Non-required | 0.5539 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2273 | LogS |
| Caco-2 Permeability | 1.5375 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0672 | LD50, mol/kg |
| Fish Toxicity | 1.3339 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4846 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Pyranones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyranones and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyranone - Heteroaromatic compound - Lactone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone. |
From ClassyFire