1-Octene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Octene |
| CAS number | 111-66-0 |
| Flavouring type | substances |
| FL No. | 01.070 |
| 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 | 8125 |
| IUPAC Name | oct-1-ene |
| InChI | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 |
| InChI Key | KWKAKUADMBZCLK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC=C |
| Molecular Formula | C8H16 |
| Wikipedia | caprylene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.216 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 5 |
| Complexity | 46.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A G A A A A A A A C A C A A A A C A A A A A A C A A C B C A A A A A A A g A A A I A A A A A A g A A A I A A Q A A A A A A g A A A A A E A g 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 | 0.0 |
| Monoisotopic Mass | 112.125 |
| Exact Mass | 112.125 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9763 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.7989 |
| P-glycoprotein Substrate | Non-substrate | 0.6522 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7775 |
| Non-inhibitor | 0.5881 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8619 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4578 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8261 |
| CYP450 2D6 Substrate | Non-substrate | 0.8048 |
| CYP450 3A4 Substrate | Non-substrate | 0.7278 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5418 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9157 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9426 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9190 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9832 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6838 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7812 |
| Non-inhibitor | 0.8777 | |
| AMES Toxicity | Non AMES toxic | 0.9904 |
| Carcinogens | Carcinogens | 0.6000 |
| Fish Toxicity | High FHMT | 0.9954 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | High HBT | 0.7751 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.6572 |
| Carcinogenicity (Three-class) | Non-required | 0.5494 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9876 | LogS |
| Caco-2 Permeability | 1.3776 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3452 | LD50, mol/kg |
| Fish Toxicity | -1.1807 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4804 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Unsaturated aliphatic hydrocarbons |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Unsaturated aliphatic hydrocarbons |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Unsaturated aliphatic hydrocarbon - Olefin - Alkene - Acyclic olefin - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. |
From ClassyFire