Oct-3-yl 2-methylcrotonate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Oct-3-yl 2-methylcrotonate |
| CAS number | 94133-92-3 |
| JECFA number | 448 |
| Flavouring type | substances |
| FL No. | 09.539 |
| 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 | 6008212 |
| IUPAC Name | octan-3-yl (E)-2-methylbut-2-enoate |
| InChI | InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6+ |
| InChI Key | LMBAQNNBRWRROG-IZZDOVSWSA-N |
| Canonical SMILES | CCCCCC(CC)OC(=O)C(=CC)C |
| Molecular Formula | C13H24O2 |
| Wikipedia | 1-ethylhexyl tiglate |
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 | 8 |
| Complexity | 207.0 |
| 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 D B S g g A I C C A A A B A C I A i D S C A A A A A A A A A A A C A E A A E A A B A I A I Q A C E A A E A A A A I Y G A w 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 212.178 |
| Exact Mass | 212.178 |
| XLogP3 | None |
| XLogP3-AA | 4.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9483 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.7668 |
| P-glycoprotein Substrate | Non-substrate | 0.6117 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6081 |
| Inhibitor | 0.5552 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8853 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4283 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8815 |
| CYP450 2D6 Substrate | Non-substrate | 0.8843 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5696 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9112 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9350 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8272 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8865 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6027 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7660 |
| Non-inhibitor | 0.8169 | |
| AMES Toxicity | Non AMES toxic | 0.9224 |
| Carcinogens | Carcinogens | 0.5796 |
| Fish Toxicity | High FHMT | 0.8870 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9964 |
| Honey Bee Toxicity | High HBT | 0.8735 |
| Biodegradation | Ready biodegradable | 0.9663 |
| Acute Oral Toxicity | III | 0.7731 |
| Carcinogenicity (Three-class) | Non-required | 0.5963 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8884 | LogS |
| Caco-2 Permeability | 1.1320 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5807 | LD50, mol/kg |
| Fish Toxicity | 0.7257 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2857 | pIGC50, ug/L |
From admetSAR