MENTHYL ISOVALERATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | MENTHYL ISOVALERATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 16409-46-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 565690 |
| IUPAC Name | (5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoate |
| InChI | InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3 |
| InChI Key | VYQSSWZYPCCBRN-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C |
| Molecular Formula | C15H28O2 |
| Wikipedia | Validol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.387 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 245.0 |
| 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 w 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 R S g g A I C C A A A B A A I A A C Q C 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 C A A A E A A A A A A G A w P A O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 240.209 |
| Exact Mass | 240.209 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9605 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.8260 |
| P-glycoprotein Substrate | Non-substrate | 0.6757 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7130 |
| Non-inhibitor | 0.6470 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8194 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8202 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8208 |
| CYP450 2D6 Substrate | Non-substrate | 0.8348 |
| CYP450 3A4 Substrate | Substrate | 0.5843 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8381 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9055 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9136 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8556 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9421 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9312 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8228 |
| Non-inhibitor | 0.8478 | |
| AMES Toxicity | Non AMES toxic | 0.8012 |
| Carcinogens | Non-carcinogens | 0.7676 |
| Fish Toxicity | High FHMT | 0.9554 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9395 |
| Honey Bee Toxicity | High HBT | 0.8269 |
| Biodegradation | Not ready biodegradable | 0.6394 |
| Acute Oral Toxicity | III | 0.8570 |
| Carcinogenicity (Three-class) | Non-required | 0.6644 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1740 | LogS |
| Caco-2 Permeability | 1.4087 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6510 | LD50, mol/kg |
| Fish Toxicity | 0.6000 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2711 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire