(+/-)-[R-(E)]-5-ISOPROPYL-8-METHYLNONA-6,8-DIEN-2-ONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (+/-)-[R-(E)]-5-ISOPROPYL-8-METHYLNONA-6,8-DIEN-2-ONE |
| CAS number: | 2278-53-7 |
| JECFA number: | 1840 |
| FEMA number: | 4331 |
| 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 69/94 |
| Tox Monograph: | FAS 60-JECFA 69/622 |
| Specification: | FAO JECFA Monographs 5/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16058296 |
| IUPAC Name | (5R,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one |
| InChI | InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m1/s1 |
| InChI Key | PQDRXUSSKFWCFA-STMXVASLSA-N |
| Canonical SMILES | CC(C)C(CCC(=O)C)C=CC(=C)C |
| Molecular Formula | C13H22O |
| Wikipedia | (R-(E))-5-isopropyl-8-methylnona-6,8-dien-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.318 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 223.0 |
| 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 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 S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A A g I A B I A A Q A A A A A A g A A I g A M I i E A O 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 | 194.167 |
| Exact Mass | 194.167 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9651 |
| Human Intestinal Absorption | HIA+ | 0.9820 |
| Caco-2 Permeability | Caco2+ | 0.7722 |
| P-glycoprotein Substrate | Non-substrate | 0.6182 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5139 |
| Non-inhibitor | 0.7130 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8479 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.6104 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8614 |
| CYP450 2D6 Substrate | Non-substrate | 0.8403 |
| CYP450 3A4 Substrate | Substrate | 0.5330 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5756 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9116 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9494 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8603 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9432 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7690 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8131 |
| Non-inhibitor | 0.9004 | |
| AMES Toxicity | Non AMES toxic | 0.9351 |
| Carcinogens | Carcinogens | 0.5853 |
| Fish Toxicity | High FHMT | 0.8648 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7303 |
| Honey Bee Toxicity | High HBT | 0.8355 |
| Biodegradation | Ready biodegradable | 0.9293 |
| Acute Oral Toxicity | III | 0.7810 |
| Carcinogenicity (Three-class) | Non-required | 0.5805 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9647 | LogS |
| Caco-2 Permeability | 1.6053 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7799 | LD50, mol/kg |
| Fish Toxicity | 1.4655 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0401 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire