(E,Z)-3,6-Nonadien-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | (E,Z)-3,6-Nonadien-1-ol |
| CAS number | 56805-23-3 |
| JECFA number | 1284 |
| Flavouring type | substances |
| FL No. | 02.243 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 92%; secondary components 6% (E,E)-3,6-nonadien-1-ol |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44630408 |
| IUPAC Name | (3E,6Z)-nona-3,6-dien-1-ol |
| InChI | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6+ |
| InChI Key | PICGPEBVZGCYBV-WWVFNRLHSA-N |
| Canonical SMILES | CCC=CCC=CCCO |
| Molecular Formula | C9H16O |
| Wikipedia | (3E,6Z)-3,6-nonadien-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.226 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 103.0 |
| 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 A A A Q A A Q A A A Q 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 | 140.12 |
| Exact Mass | 140.12 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| 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+ | 0.9425 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.7327 |
| P-glycoprotein Substrate | Non-substrate | 0.7045 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8751 |
| Non-inhibitor | 0.8665 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8934 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5616 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7899 |
| CYP450 2D6 Substrate | Non-substrate | 0.8855 |
| CYP450 3A4 Substrate | Non-substrate | 0.7298 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6532 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9509 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9376 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9347 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8282 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7175 |
| Non-inhibitor | 0.8432 | |
| AMES Toxicity | Non AMES toxic | 0.9052 |
| Carcinogens | Carcinogens | 0.5455 |
| Fish Toxicity | High FHMT | 0.5789 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.7553 |
| Biodegradation | Ready biodegradable | 0.7745 |
| Acute Oral Toxicity | III | 0.8693 |
| Carcinogenicity (Three-class) | Non-required | 0.6885 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6356 | LogS |
| Caco-2 Permeability | 1.2438 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3605 | LD50, mol/kg |
| Fish Toxicity | 2.4561 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6837 | 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