(E,Z)-3,6-Nonadien-1-ol, acetate
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, acetate |
| CAS number | 211323-05-6 |
| JECFA number | 1285 |
| Flavouring type | substances |
| FL No. | 09.674 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587638 |
| IUPAC Name | [(3E,6Z)-nona-3,6-dienyl] acetate |
| InChI | InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+ |
| InChI Key | CMNKZQXSZSHGNF-KXKKYDSASA-N |
| Canonical SMILES | CCC=CCC=CCCOC(=O)C |
| Molecular Formula | C11H18O2 |
| Wikipedia | (3E,6Z)-3,6-nonadienyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 181.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 A A A A C A C g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A A A A A g A A A A A A Q A C A 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 | 26.3 |
| Monoisotopic Mass | 182.131 |
| Exact Mass | 182.131 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9813 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.7732 |
| P-glycoprotein Substrate | Non-substrate | 0.6920 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8945 |
| Non-inhibitor | 0.8571 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8579 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4663 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8501 |
| CYP450 2D6 Substrate | Non-substrate | 0.8958 |
| CYP450 3A4 Substrate | Non-substrate | 0.6205 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5293 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9397 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9247 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9493 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9462 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7344 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8999 |
| Non-inhibitor | 0.8862 | |
| AMES Toxicity | Non AMES toxic | 0.7716 |
| Carcinogens | Carcinogens | 0.5461 |
| Fish Toxicity | High FHMT | 0.9079 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9928 |
| Honey Bee Toxicity | High HBT | 0.7998 |
| Biodegradation | Ready biodegradable | 0.8513 |
| Acute Oral Toxicity | III | 0.8757 |
| Carcinogenicity (Three-class) | Non-required | 0.7106 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7982 | LogS |
| Caco-2 Permeability | 1.1821 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5965 | LD50, mol/kg |
| Fish Toxicity | 0.6776 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0019 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire