PHENETHYL OCTANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENETHYL OCTANOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 5457-70-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 229888 |
| IUPAC Name | 2-phenylethyl octanoate |
| InChI | InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 |
| InChI Key | ASETYIALRXDVDF-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC(=O)OCCC1=CC=CC=C1 |
| Molecular Formula | C16H24O2 |
| Wikipedia | phenethyl octanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 248.366 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Complexity | 207.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A I g I I D K A E R C C I A A k w A E I i A e I y K C O 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 | 248.178 |
| Exact Mass | 248.178 |
| XLogP3 | None |
| XLogP3-AA | 5.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9811 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8267 |
| P-glycoprotein Substrate | Non-substrate | 0.6205 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9072 |
| Non-inhibitor | 0.9195 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7811 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4894 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8296 |
| CYP450 2D6 Substrate | Non-substrate | 0.8831 |
| CYP450 3A4 Substrate | Non-substrate | 0.6709 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7021 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8565 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8593 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6964 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9181 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7082 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8697 |
| Non-inhibitor | 0.7819 | |
| AMES Toxicity | Non AMES toxic | 0.9775 |
| Carcinogens | Non-carcinogens | 0.7088 |
| Fish Toxicity | High FHMT | 0.9661 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.6481 |
| Biodegradation | Ready biodegradable | 0.8908 |
| Acute Oral Toxicity | III | 0.8180 |
| Carcinogenicity (Three-class) | Non-required | 0.5750 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8410 | LogS |
| Caco-2 Permeability | 1.5248 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4991 | LD50, mol/kg |
| Fish Toxicity | 0.4942 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5081 | 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 | Aromatic homomonocyclic compounds |
| Substituents | Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic 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