2-NONENOIC ACID Γ-LACTONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 21963-26-8 |
| JECFA number: | 2001 |
| FEMA number: | 4188 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/58 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 89559 |
| IUPAC Name | 2-pentyl-2H-furan-5-one |
| InChI | InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3 |
| InChI Key | MXZSZHJBUODOJK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1C=CC(=O)O1 |
| Molecular Formula | C9H14O2 |
| Wikipedia | 2-nonenoic acid γ-lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.209 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 161.0 |
| 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 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 C B S g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A A A A E g A B A I A I Q A C E A A E g A A I I Y O A w 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 | 154.099 |
| Exact Mass | 154.099 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9862 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7368 |
| P-glycoprotein Substrate | Non-substrate | 0.6285 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7886 |
| Non-inhibitor | 0.8462 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8457 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6179 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7624 |
| CYP450 2D6 Substrate | Non-substrate | 0.8560 |
| CYP450 3A4 Substrate | Non-substrate | 0.5930 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8734 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9301 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5649 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8942 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7751 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8166 |
| Non-inhibitor | 0.9245 | |
| AMES Toxicity | Non AMES toxic | 0.9520 |
| Carcinogens | Non-carcinogens | 0.8582 |
| Fish Toxicity | High FHMT | 0.7741 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9649 |
| Honey Bee Toxicity | High HBT | 0.7780 |
| Biodegradation | Ready biodegradable | 0.7699 |
| Acute Oral Toxicity | III | 0.6723 |
| Carcinogenicity (Three-class) | Non-required | 0.5672 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6787 | LogS |
| Caco-2 Permeability | 1.2952 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5438 | LD50, mol/kg |
| Fish Toxicity | 1.4050 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1658 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Furanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Butenolides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 2-furanone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
From ClassyFire