TRANS-2-OCTEN-1-YL BUTANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TRANS-2-OCTEN-1-YL BUTANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 84642-60-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362591 |
| IUPAC Name | [(E)-oct-2-enyl] butanoate |
| InChI | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+ |
| InChI Key | GPINUUWEKPNDBB-CMDGGOBGSA-N |
| Canonical SMILES | CCCCCC=CCOC(=O)CCC |
| Molecular Formula | C12H22O2 |
| Wikipedia | (2E)-2-octen-1-yl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.306 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 162.0 |
| 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 E A A A g A B B I A I Q A C E A A E g A A I I A 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 198.162 |
| Exact Mass | 198.162 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9864 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.8052 |
| P-glycoprotein Substrate | Non-substrate | 0.6762 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8765 |
| Non-inhibitor | 0.8146 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8704 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4591 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8536 |
| CYP450 2D6 Substrate | Non-substrate | 0.8900 |
| CYP450 3A4 Substrate | Non-substrate | 0.6145 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5902 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9404 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9270 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9367 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7514 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9096 |
| Non-inhibitor | 0.8721 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5589 |
| Fish Toxicity | High FHMT | 0.9476 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | High HBT | 0.7820 |
| Biodegradation | Ready biodegradable | 0.9027 |
| Acute Oral Toxicity | III | 0.8627 |
| Carcinogenicity (Three-class) | Non-required | 0.6571 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2281 | LogS |
| Caco-2 Permeability | 1.2418 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7092 | LD50, mol/kg |
| Fish Toxicity | 0.2122 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5497 | 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 - Fatty acid 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