HEXYL 2-METHYL-3- and 4-PENTENOATE (MIXTURE)
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 58031-03-1; 58625-95-9 |
| JECFA number: | 352 |
| FEMA number: | 3693 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/68 |
| Tox Monograph: | FAS 42-JECFA 51/267 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/118 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6366072 |
| IUPAC Name | hexyl (E)-2-methylpent-3-enoate |
| InChI | InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+ |
| InChI Key | BSKRYZBCMPUFRS-WEVVVXLNSA-N |
| Canonical SMILES | CCCCCCOC(=O)C(C)C=CC |
| Molecular Formula | C12H22O2 |
| Wikipedia | (3E)-hexyl 2-methyl-3-pentenoate |
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 | 8 |
| Complexity | 173.0 |
| 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 Q 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 A A I A A Q A C A A A E Q A A I A A O A Q 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 | 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+ | 0.9848 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7827 |
| P-glycoprotein Substrate | Non-substrate | 0.6819 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8423 |
| Non-inhibitor | 0.6623 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8859 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4706 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8460 |
| CYP450 2D6 Substrate | Non-substrate | 0.8884 |
| CYP450 3A4 Substrate | Non-substrate | 0.5798 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5070 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9297 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9132 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9269 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7472 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9028 |
| Non-inhibitor | 0.8586 | |
| AMES Toxicity | Non AMES toxic | 0.8814 |
| Carcinogens | Carcinogens | 0.6087 |
| Fish Toxicity | High FHMT | 0.9473 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | High HBT | 0.8092 |
| Biodegradation | Ready biodegradable | 0.8137 |
| Acute Oral Toxicity | III | 0.9084 |
| Carcinogenicity (Three-class) | Non-required | 0.6381 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4075 | LogS |
| Caco-2 Permeability | 1.2492 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7826 | LD50, mol/kg |
| Fish Toxicity | 0.2865 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1227 | pIGC50, ug/L |
From admetSAR