Dodecano-1,6-lactone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Dodecano-1,6-lactone |
| CAS number | 16429-21-3 |
| JECFA number | 242 |
| Flavouring type | substances |
| FL No. | 10.028 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61835 |
| IUPAC Name | 7-hexyloxepan-2-one |
| InChI | InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3 |
| InChI Key | FRTMRFCNTDDSOB-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC1CCCCC(=O)O1 |
| Molecular Formula | C12H22O2 |
| Wikipedia | ε-dodecalactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.306 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 166.0 |
| 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 A A A A A A A A A A A B I 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 I 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 | 198.162 |
| Exact Mass | 198.162 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9732 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.7931 |
| P-glycoprotein Substrate | Non-substrate | 0.6164 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8459 |
| Non-inhibitor | 0.9105 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8468 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4705 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7939 |
| CYP450 2D6 Substrate | Non-substrate | 0.8395 |
| CYP450 3A4 Substrate | Non-substrate | 0.5987 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5810 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8769 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7651 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9349 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9517 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8865 |
| Non-inhibitor | 0.8804 | |
| AMES Toxicity | Non AMES toxic | 0.9526 |
| Carcinogens | Non-carcinogens | 0.8345 |
| Fish Toxicity | High FHMT | 0.6144 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7055 |
| Honey Bee Toxicity | High HBT | 0.7403 |
| Biodegradation | Ready biodegradable | 0.7648 |
| Acute Oral Toxicity | III | 0.6911 |
| Carcinogenicity (Three-class) | Non-required | 0.6622 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3714 | LogS |
| Caco-2 Permeability | 1.4083 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3855 | LD50, mol/kg |
| Fish Toxicity | 1.4981 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1169 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Caprolactone - Oxepane - 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 lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
From ClassyFire