ETHYL 5-HYDROXYOCTANOATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 75587-05-2 |
| JECFA number: | 1987 |
| FEMA number: | 4610 |
| 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 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6432923 |
| IUPAC Name | ethyl 5-hydroxyoctanoate |
| InChI | InChI=1S/C10H20O3/c1-3-6-9(11)7-5-8-10(12)13-4-2/h9,11H,3-8H2,1-2H3 |
| InChI Key | GIFGDAGRKYHDLN-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CCCC(=O)OCC)O |
| Molecular Formula | C10H20O3 |
| Wikipedia | ethyl 5-hydroxyoctanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.267 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 134.0 |
| 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 A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A B g 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 E B I A A A A C Q A A E A A A A A A G I 7 K z 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 | 46.5 |
| Monoisotopic Mass | 188.141 |
| Exact Mass | 188.141 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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+ | 0.9296 |
| Human Intestinal Absorption | HIA+ | 0.9853 |
| Caco-2 Permeability | Caco2+ | 0.7392 |
| P-glycoprotein Substrate | Non-substrate | 0.6126 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8570 |
| Non-inhibitor | 0.6779 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9016 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8795 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8626 |
| CYP450 2D6 Substrate | Non-substrate | 0.8944 |
| CYP450 3A4 Substrate | Non-substrate | 0.5959 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7407 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8952 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9247 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9384 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9199 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8777 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9543 |
| Non-inhibitor | 0.7687 | |
| AMES Toxicity | Non AMES toxic | 0.9591 |
| Carcinogens | Non-carcinogens | 0.6524 |
| Fish Toxicity | Low FHMT | 0.5064 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9801 |
| Honey Bee Toxicity | High HBT | 0.7319 |
| Biodegradation | Ready biodegradable | 0.9586 |
| Acute Oral Toxicity | IV | 0.6250 |
| Carcinogenicity (Three-class) | Non-required | 0.6437 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0065 | LogS |
| Caco-2 Permeability | 1.1371 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2551 | LD50, mol/kg |
| Fish Toxicity | 2.3319 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6067 | 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 acyclic compounds |
| Substituents | Fatty acid ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic 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