Hex-4-en-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Hex-4-en-1-ol |
| CAS number | 6126-50-7 |
| COE number | 2295 |
| JECFA number | 318 |
| Flavouring type | substances |
| FL No. | 02.074 |
| 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 | 641248 |
| IUPAC Name | (E)-hex-4-en-1-ol |
| InChI | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2+ |
| InChI Key | VTIODUHBZHNXFP-NSCUHMNNSA-N |
| Canonical SMILES | CC=CCCCO |
| Molecular Formula | C6H12O |
| Wikipedia | (4Z)-4-hexen-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.161 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 48.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A C 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 E A A A A Q A A Q A A E g A A I A A 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 100.089 |
| Exact Mass | 100.089 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9764 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.7512 |
| P-glycoprotein Substrate | Non-substrate | 0.7114 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9126 |
| Non-inhibitor | 0.9565 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8654 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6810 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7477 |
| CYP450 2D6 Substrate | Non-substrate | 0.8551 |
| CYP450 3A4 Substrate | Non-substrate | 0.7081 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6626 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9454 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9418 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9215 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8640 |
| Non-inhibitor | 0.9177 | |
| AMES Toxicity | Non AMES toxic | 0.8147 |
| Carcinogens | Non-carcinogens | 0.6079 |
| Fish Toxicity | Low FHMT | 0.6434 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9679 |
| Honey Bee Toxicity | High HBT | 0.7518 |
| Biodegradation | Ready biodegradable | 0.8636 |
| Acute Oral Toxicity | III | 0.6362 |
| Carcinogenicity (Three-class) | Non-required | 0.7139 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1646 | LogS |
| Caco-2 Permeability | 1.4746 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4507 | LD50, mol/kg |
| Fish Toxicity | 2.2374 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8751 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire