TETRAHYDROFURFURYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TETRAHYDROFURFURYL BUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2217-33-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 551316 |
| IUPAC Name | oxolan-2-ylmethyl butanoate |
| InChI | InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3 |
| InChI Key | DPZVDLFOAZNCBU-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCC1CCCO1 |
| Molecular Formula | C9H16O3 |
| Wikipedia | tetrahydrofurfuryl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.224 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 145.0 |
| 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 B A B I A A A A C A A A E A A A C A A C A I A g 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 | 172.11 |
| Exact Mass | 172.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9651 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.5931 |
| P-glycoprotein Substrate | Non-substrate | 0.6387 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6686 |
| Non-inhibitor | 0.5580 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7869 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6349 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8638 |
| CYP450 2D6 Substrate | Non-substrate | 0.8529 |
| CYP450 3A4 Substrate | Non-substrate | 0.6788 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5253 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6948 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9286 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5284 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9627 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6096 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9102 |
| Non-inhibitor | 0.8654 | |
| AMES Toxicity | Non AMES toxic | 0.8629 |
| Carcinogens | Non-carcinogens | 0.7765 |
| Fish Toxicity | High FHMT | 0.5709 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9779 |
| Honey Bee Toxicity | High HBT | 0.6994 |
| Biodegradation | Ready biodegradable | 0.8740 |
| Acute Oral Toxicity | III | 0.8520 |
| Carcinogenicity (Three-class) | Non-required | 0.4839 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7697 | LogS |
| Caco-2 Permeability | 1.0830 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7632 | LD50, mol/kg |
| Fish Toxicity | 2.0225 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0028 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Fatty acid ester - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire