Z-5-Octenyl acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Z-5-Octenyl acetate |
| CAS number | 71978-00-2 |
| Flavouring type | substances |
| FL No. | 09.950 |
| 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 | 71404539 |
| IUPAC Name | acetic acid;oct-5-en-1-ol |
| InChI | InChI=1S/C8H16O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h3-4,9H,2,5-8H2,1H3;1H3,(H,3,4) |
| InChI Key | TULRTRSXPSHWKM-UHFFFAOYSA-N |
| Canonical SMILES | CCC=CCCCCO.CC(=O)O |
| Molecular Formula | C10H20O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.267 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 98.0 |
| 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 C A A A C A C g g A I C C A A A A g 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 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 | 57.5 |
| Monoisotopic Mass | 188.141 |
| Exact Mass | 188.141 |
| 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 | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7746 |
| Human Intestinal Absorption | HIA+ | 0.9879 |
| Caco-2 Permeability | Caco2+ | 0.6301 |
| P-glycoprotein Substrate | Non-substrate | 0.5874 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9644 |
| Non-inhibitor | 0.8858 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9278 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7738 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8317 |
| CYP450 2D6 Substrate | Non-substrate | 0.8885 |
| CYP450 3A4 Substrate | Non-substrate | 0.6582 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7564 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9024 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9267 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7993 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9172 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9518 |
| Non-inhibitor | 0.8681 | |
| AMES Toxicity | Non AMES toxic | 0.9512 |
| Carcinogens | Non-carcinogens | 0.6917 |
| Fish Toxicity | High FHMT | 0.7053 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9734 |
| Honey Bee Toxicity | High HBT | 0.6792 |
| Biodegradation | Ready biodegradable | 0.8235 |
| Acute Oral Toxicity | III | 0.5802 |
| Carcinogenicity (Three-class) | Non-required | 0.7168 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1056 | LogS |
| Caco-2 Permeability | 1.0208 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3996 | LD50, mol/kg |
| Fish Toxicity | 3.1145 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3656 | pIGC50, ug/L |
From admetSAR