Undec-10-enyl acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Undec-10-enyl acetate |
| CAS number | 112-19-6 |
| COE number | 2062 |
| JECFA number | 136 |
| Flavouring type | substances |
| FL No. | 09.214 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61035 |
| IUPAC Name | undec-10-enyl acetate |
| InChI | InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3 |
| InChI Key | VCVAXEYHJAFRGM-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCCCCCCCCCC=C |
| Molecular Formula | C13H24O2 |
| Wikipedia | 10-undecen-1-yl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.333 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 11 |
| Complexity | 164.0 |
| 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 A A A A A A g A A A I A A Q A C A A A E g A A A A A G A w 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 212.178 |
| Exact Mass | 212.178 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9807 |
| Human Intestinal Absorption | HIA+ | 0.9783 |
| Caco-2 Permeability | Caco2+ | 0.7130 |
| P-glycoprotein Substrate | Non-substrate | 0.7217 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8556 |
| Non-inhibitor | 0.8143 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7987 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4896 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8272 |
| CYP450 2D6 Substrate | Non-substrate | 0.8884 |
| CYP450 3A4 Substrate | Non-substrate | 0.6460 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5568 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9500 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9257 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9229 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8532 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8483 |
| Non-inhibitor | 0.9196 | |
| AMES Toxicity | Non AMES toxic | 0.8635 |
| Carcinogens | Non-carcinogens | 0.5571 |
| Fish Toxicity | High FHMT | 0.9739 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9619 |
| Honey Bee Toxicity | High HBT | 0.7782 |
| Biodegradation | Ready biodegradable | 0.7926 |
| Acute Oral Toxicity | III | 0.8452 |
| Carcinogenicity (Three-class) | Non-required | 0.6708 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0841 | LogS |
| Caco-2 Permeability | 1.1640 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6297 | LD50, mol/kg |
| Fish Toxicity | -0.0153 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2557 | 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