Oct-2-en-4-ol
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Oct-2-en-4-ol |
| CAS number | 4798-61-2 |
| JECFA number | 1141 |
| Flavouring type | substances |
| FL No. | 02.193 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5366203 |
| IUPAC Name | (E)-oct-2-en-4-ol |
| InChI | InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+ |
| InChI Key | WGDUEFYADBRNKG-GQCTYLIASA-N |
| Canonical SMILES | CCCCC(C=CC)O |
| Molecular Formula | C8H16O |
| Wikipedia | (2E)-2-octen-4-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.215 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 76.6 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 A A A A A g C A A C B C A A A A A A A g A A A I C A A A A A g A F A I A A Q A A U A A E g A A I E A 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 A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 128.12 |
| Exact Mass | 128.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9849 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.8372 |
| P-glycoprotein Substrate | Non-substrate | 0.6044 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8804 |
| Non-inhibitor | 0.8837 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9143 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4069 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7920 |
| CYP450 2D6 Substrate | Non-substrate | 0.8512 |
| CYP450 3A4 Substrate | Non-substrate | 0.5915 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6282 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9129 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9113 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8774 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9380 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7496 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8891 |
| Non-inhibitor | 0.8597 | |
| AMES Toxicity | Non AMES toxic | 0.8692 |
| Carcinogens | Carcinogens | 0.5051 |
| Fish Toxicity | High FHMT | 0.6154 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8513 |
| Honey Bee Toxicity | High HBT | 0.7766 |
| Biodegradation | Ready biodegradable | 0.7785 |
| Acute Oral Toxicity | III | 0.6577 |
| Carcinogenicity (Three-class) | Non-required | 0.7111 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3756 | LogS |
| Caco-2 Permeability | 1.5229 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9780 | LD50, mol/kg |
| Fish Toxicity | 1.4301 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1751 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire