Menthyl valerate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Menthyl valerate |
| CAS number | 89-47-4 |
| COE number | 472 |
| JECFA number | 1852 |
| Flavouring type | substances |
| FL No. | 09.154 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78941 |
| IUPAC Name | (5-methyl-2-propan-2-ylcyclohexyl) pentanoate |
| InChI | InChI=1S/C15H28O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h11-14H,5-10H2,1-4H3 |
| InChI Key | LCJPVSLESAPYMK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=O)OC1CC(CCC1C(C)C)C |
| Molecular Formula | C15H28O2 |
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 | 6 |
| Complexity | 235.0 |
| 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 I 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 | 5.0 |
| 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+ | 0.9553 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8262 |
| P-glycoprotein Substrate | Non-substrate | 0.6395 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6540 |
| Non-inhibitor | 0.7282 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8505 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7305 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8419 |
| CYP450 2D6 Substrate | Non-substrate | 0.8448 |
| CYP450 3A4 Substrate | Substrate | 0.5676 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7843 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8730 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8693 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7894 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9216 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8869 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8475 |
| Non-inhibitor | 0.8078 | |
| AMES Toxicity | Non AMES toxic | 0.8717 |
| Carcinogens | Non-carcinogens | 0.7211 |
| Fish Toxicity | High FHMT | 0.9617 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9780 |
| Honey Bee Toxicity | High HBT | 0.8303 |
| Biodegradation | Not ready biodegradable | 0.5788 |
| Acute Oral Toxicity | III | 0.8450 |
| Carcinogenicity (Three-class) | Non-required | 0.6419 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2004 | LogS |
| Caco-2 Permeability | 1.3890 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7998 | LD50, mol/kg |
| Fish Toxicity | 0.6220 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3385 | 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