gamma-UNDECALACTONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ALDEHYDE C-14 PURE (SO-CALLED), PEACH ALDEHYDE, UNDECA-1,4-LACTONE |
| Chemical Names: | 4-UNDECANOLIDE; 5-HEPTYLDIHYDRO-2(3H)-FURANONE |
| CAS number: | 104-67-6 |
| COE number: | 179 |
| JECFA number: | 233 |
| FEMA number: | 3091 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | 0-1.25 mg/kg bw (1967) |
| Comments: | No safety concern at current levels of intake when used as a flavouring agent. The 1967 ADI of 0-1.25 mg/kg bw was maintained at the forty-ninth meeting (1997). |
| Report: | TRS 884-JECFA 49/42 |
| Tox Monograph: | FAS 40-JECFA 49/231 |
| Specification: | COMPENDIUM ADDENDUM 6/FNP 52 Add.6/172 (1998) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7714 |
| IUPAC Name | 5-heptyloxolan-2-one |
| InChI | InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3 |
| InChI Key | PHXATPHONSXBIL-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC1CCC(=O)O1 |
| Molecular Formula | C11H20O2 |
| Wikipedia | γ-undecalactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 154.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A S 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 A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G K y K C 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 | 184.146 |
| Exact Mass | 184.146 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9819 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7478 |
| P-glycoprotein Substrate | Non-substrate | 0.6777 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8550 |
| Non-inhibitor | 0.8150 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8191 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4605 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8022 |
| CYP450 2D6 Substrate | Non-substrate | 0.8462 |
| CYP450 3A4 Substrate | Non-substrate | 0.6139 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6255 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8493 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9364 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6249 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9096 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9030 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7969 |
| Non-inhibitor | 0.9012 | |
| AMES Toxicity | Non AMES toxic | 0.9754 |
| Carcinogens | Non-carcinogens | 0.8579 |
| Fish Toxicity | High FHMT | 0.7422 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7446 |
| Biodegradation | Ready biodegradable | 0.8026 |
| Acute Oral Toxicity | III | 0.6100 |
| Carcinogenicity (Three-class) | Non-required | 0.6560 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0131 | LogS |
| Caco-2 Permeability | 1.2388 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3432 | LD50, mol/kg |
| Fish Toxicity | 1.3803 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1391 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Gamma butyrolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma butyrolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gamma butyrolactone - Tetrahydrofuran - 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 gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
From ClassyFire