cis-5-OCTEN-1-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (Z)-OCT-5-EN-1-OL |
| CAS number: | 64275-73-6 |
| JECFA number: | 322 |
| FEMA number: | 3722 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent; |
| Comments: | Secondary components do not raise a safety concern |
| Report: | TRS 913-JECFA 59/111 |
| Tox Monograph: | FAS 42-JECFA 51/267 (1998) |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/96 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352837 |
| IUPAC Name | (Z)-oct-5-en-1-ol |
| InChI | InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h3-4,9H,2,5-8H2,1H3/b4-3- |
| InChI Key | VDHRTASWKDTLER-ARJAWSKDSA-N |
| Canonical SMILES | CCC=CCCCCO |
| Molecular Formula | C8H16O |
| Wikipedia | (5Z)-5-octen-1-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 | 5 |
| Complexity | 67.0 |
| 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 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 I A A Q A A Q A A E g A A I A A K 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 | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9385 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7192 |
| P-glycoprotein Substrate | Non-substrate | 0.6647 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8960 |
| Non-inhibitor | 0.8555 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8801 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5625 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7786 |
| CYP450 2D6 Substrate | Non-substrate | 0.8683 |
| CYP450 3A4 Substrate | Non-substrate | 0.7024 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5751 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8889 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9364 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9303 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8204 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7656 |
| Non-inhibitor | 0.8428 | |
| AMES Toxicity | Non AMES toxic | 0.9371 |
| Carcinogens | Non-carcinogens | 0.5602 |
| Fish Toxicity | High FHMT | 0.6207 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6146 |
| Honey Bee Toxicity | High HBT | 0.7546 |
| Biodegradation | Ready biodegradable | 0.7694 |
| Acute Oral Toxicity | III | 0.8455 |
| Carcinogenicity (Three-class) | Non-required | 0.6630 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4281 | LogS |
| Caco-2 Permeability | 1.3556 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4696 | LD50, mol/kg |
| Fish Toxicity | 2.1667 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0732 | 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