Oct-1-en-3-yl butyrate
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | Oct-1-en-3-yl butyrate |
| CAS number | 16491-54-6 |
| JECFA number | 1837 |
| Flavouring type | substances |
| FL No. | 09.282 |
| 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 | 27892 |
| IUPAC Name | oct-1-en-3-yl butanoate |
| InChI | InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3 |
| InChI Key | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(C=C)OC(=O)CCC |
| Molecular Formula | C12H22O2 |
| Wikipedia | 1-octen-3-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 | 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 B S 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 E A A A g A B B I A I Q A C A A A E g A A A I A G A w 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 | 4.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9842 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2+ | 0.8192 |
| P-glycoprotein Substrate | Non-substrate | 0.6677 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6888 |
| Non-inhibitor | 0.6304 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8834 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6515 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8735 |
| CYP450 2D6 Substrate | Non-substrate | 0.8853 |
| CYP450 3A4 Substrate | Non-substrate | 0.5958 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6281 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9225 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9366 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8832 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8867 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7669 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8510 |
| Non-inhibitor | 0.8647 | |
| AMES Toxicity | Non AMES toxic | 0.9540 |
| Carcinogens | Carcinogens | 0.5944 |
| Fish Toxicity | High FHMT | 0.9847 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9874 |
| Honey Bee Toxicity | High HBT | 0.8118 |
| Biodegradation | Ready biodegradable | 0.8956 |
| Acute Oral Toxicity | III | 0.8541 |
| Carcinogenicity (Three-class) | Non-required | 0.6605 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6403 | LogS |
| Caco-2 Permeability | 1.1539 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0342 | LD50, mol/kg |
| Fish Toxicity | 0.0543 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3146 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 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 acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire