3-METHYL-1-CYCLOPENTADECANONE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | METHYLEXALTONE, d,l-MUSCONE |
| Chemical Names: | 3-METHYLCYCLOPENTADECAN-1-ONE |
| CAS number: | 541-91-3 |
| COE number: | 11135 |
| JECFA number: | 1402 |
| FEMA number: | 3434 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/86 |
| Tox Monograph: | FAS 54-JECFA 63/385 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/86 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10947 |
| IUPAC Name | 3-methylcyclopentadecan-1-one |
| InChI | InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3 |
| InChI Key | ALHUZKCOMYUFRB-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCCCCCCCCCCCC(=O)C1 |
| Molecular Formula | C16H30O |
| Wikipedia | muscone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.415 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 198.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C O 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 | 17.1 |
| Monoisotopic Mass | 238.23 |
| Exact Mass | 238.23 |
| XLogP3 | None |
| XLogP3-AA | 6.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.9797 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.8508 |
| P-glycoprotein Substrate | Non-substrate | 0.6649 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8751 |
| Non-inhibitor | 0.9667 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8011 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5939 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8091 |
| CYP450 2D6 Substrate | Non-substrate | 0.8263 |
| CYP450 3A4 Substrate | Non-substrate | 0.5991 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7128 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9277 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9658 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9634 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9860 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9790 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7928 |
| Non-inhibitor | 0.8609 | |
| AMES Toxicity | Non AMES toxic | 0.9255 |
| Carcinogens | Non-carcinogens | 0.7970 |
| Fish Toxicity | Low FHMT | 0.5240 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7741 |
| Honey Bee Toxicity | High HBT | 0.7281 |
| Biodegradation | Ready biodegradable | 0.7870 |
| Acute Oral Toxicity | III | 0.8524 |
| Carcinogenicity (Three-class) | Non-required | 0.7040 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3209 | LogS |
| Caco-2 Permeability | 1.6013 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7097 | LD50, mol/kg |
| Fish Toxicity | 1.8193 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3753 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire