(+/-)(E,Z)-5-(2,2-DIMETHYLCYCLOPROPYL)-3-METHYL-2-PENTENAL
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | (+/-)(E,Z)-5-(2,2-DIMETHYLCYCLOPROPYL)-3-METHYL-2-PENTENAL |
| CAS number: | 877-60-1 |
| JECFA number: | 1817 |
| FEMA number: | 4105 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/76 |
| Tox Monograph: | FAS 60-JECFA 69/291 |
| Specification: | FAO JECFA Monographs 5/95 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11962784 |
| IUPAC Name | (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal |
| InChI | InChI=1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+ |
| InChI Key | XDJUSHOTGROPMD-RMKNXTFCSA-N |
| Canonical SMILES | CC(=CC=O)CCC1CC1(C)C |
| Molecular Formula | C11H18O |
| Wikipedia | (2E)-5-(2,2-dimethylcyclopropyl)-3-methyl-pentenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.264 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 201.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A G 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 w C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A C A A A A E g A A A I A A Q A A A A A A g A A I A Q M A g M A P g 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 | 17.1 |
| Monoisotopic Mass | 166.136 |
| Exact Mass | 166.136 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9768 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.6949 |
| P-glycoprotein Substrate | Substrate | 0.5274 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6952 |
| Inhibitor | 0.6256 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8477 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3900 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8394 |
| CYP450 2D6 Substrate | Non-substrate | 0.8639 |
| CYP450 3A4 Substrate | Substrate | 0.5632 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6884 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8379 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9515 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8325 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9554 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7151 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8841 |
| Non-inhibitor | 0.8849 | |
| AMES Toxicity | Non AMES toxic | 0.8561 |
| Carcinogens | Non-carcinogens | 0.6328 |
| Fish Toxicity | High FHMT | 0.9684 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.8209 |
| Biodegradation | Not ready biodegradable | 0.7671 |
| Acute Oral Toxicity | III | 0.6251 |
| Carcinogenicity (Three-class) | Non-required | 0.5539 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8957 | LogS |
| Caco-2 Permeability | 1.6656 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6655 | LD50, mol/kg |
| Fish Toxicity | -0.5522 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9155 | pIGC50, ug/L |
From admetSAR