2-HEXYL-4-ACETOXYTETRAHYDROFURAN
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-HEXYL-4-ACETOXYTETRAHYDROFURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 10039-39-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61457 |
| IUPAC Name | (5-hexyloxolan-3-yl) acetate |
| InChI | InChI=1S/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3 |
| InChI Key | IAJCTZJZXRAPDK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC1CC(CO1)OC(=O)C |
| Molecular Formula | C12H22O3 |
| Wikipedia | 2-hexyl-4-acetoxytetrahydrofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.305 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 191.0 |
| 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 A A A A A B A A I A A A A C A A A F A A A C A A G A w K 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 | 35.5 |
| Monoisotopic Mass | 214.157 |
| Exact Mass | 214.157 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9820 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.6557 |
| P-glycoprotein Substrate | Non-substrate | 0.5900 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5104 |
| Non-inhibitor | 0.5855 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7756 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6735 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8723 |
| CYP450 2D6 Substrate | Non-substrate | 0.8299 |
| CYP450 3A4 Substrate | Non-substrate | 0.5379 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6526 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7974 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9085 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6542 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8952 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7645 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9557 |
| Non-inhibitor | 0.8137 | |
| AMES Toxicity | Non AMES toxic | 0.8355 |
| Carcinogens | Non-carcinogens | 0.8496 |
| Fish Toxicity | High FHMT | 0.6971 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9844 |
| Honey Bee Toxicity | High HBT | 0.7636 |
| Biodegradation | Ready biodegradable | 0.8023 |
| Acute Oral Toxicity | III | 0.7252 |
| Carcinogenicity (Three-class) | Non-required | 0.6499 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8795 | LogS |
| Caco-2 Permeability | 1.0202 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5245 | LD50, mol/kg |
| Fish Toxicity | 1.1606 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6435 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - 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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire