METHYL beta-NAPHTHYL KETONE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-ACETYL NAPHTHALENE, beta-ACETYLNAPHTHALENE, CETONE D, METHYL 2-NAPHTHYL KETONE, NAPHTHYL METHYL KETONE |
| Chemical Names: | 1-(2-NAPHTHYL)ETHANONE |
| CAS number: | 1993-08-3 |
| COE number: | 147 |
| JECFA number: | 811 |
| FEMA number: | 2723 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/61 |
| Tox Monograph: | FAS 48-JECFA 57/117 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/134 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62588 |
| IUPAC Name | methyl undec-9-enoate |
| InChI | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3 |
| InChI Key | RHRCWCJKYPOGNT-UHFFFAOYSA-N |
| Canonical SMILES | CC=CCCCCCCCC(=O)OC |
| Molecular Formula | C12H22O2 |
| Wikipedia | (9Z)-methyl 9-undecenoate |
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 | 162.0 |
| 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 A C A 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 B I A A Q A A A A A E g A A I A A O I y K C 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 | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9818 |
| Human Intestinal Absorption | HIA+ | 0.9759 |
| Caco-2 Permeability | Caco2+ | 0.7680 |
| P-glycoprotein Substrate | Non-substrate | 0.7262 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8881 |
| Non-inhibitor | 0.7006 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8570 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4423 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8226 |
| CYP450 2D6 Substrate | Non-substrate | 0.8915 |
| CYP450 3A4 Substrate | Non-substrate | 0.6107 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7082 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9573 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9650 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9658 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9803 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8941 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8532 |
| Non-inhibitor | 0.9306 | |
| AMES Toxicity | Non AMES toxic | 0.8663 |
| Carcinogens | Non-carcinogens | 0.5555 |
| Fish Toxicity | High FHMT | 0.9142 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9913 |
| Honey Bee Toxicity | High HBT | 0.8113 |
| Biodegradation | Ready biodegradable | 0.6321 |
| Acute Oral Toxicity | III | 0.8749 |
| Carcinogenicity (Three-class) | Non-required | 0.7668 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4717 | LogS |
| Caco-2 Permeability | 1.1575 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7888 | LD50, mol/kg |
| Fish Toxicity | 0.5997 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9772 | pIGC50, ug/L |
From admetSAR