CARVYL PROPIONATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 1-p-MENTHA-6,8-DIEN-2-YL PROPIONATE |
| CAS number: | 97-45-0 |
| COE number: | 424 |
| JECFA number: | 383 |
| FEMA number: | 2251 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/90 |
| Tox Monograph: | FAS 42-JECFA 51/319 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/146 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7336 |
| IUPAC Name | (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) propanoate |
| InChI | InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 |
| InChI Key | DFVXNZOMAOGTBL-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)OC1CC(CC=C1C)C(=C)C |
| Molecular Formula | C13H20O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.301 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 289.0 |
| 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 g 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 C I A i D S C A A A A A A g A A A A C A E A A A g A B A I A I Q A C E A A E g A A I I A O A g A A 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 | 26.3 |
| Monoisotopic Mass | 208.146 |
| Exact Mass | 208.146 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.8026 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.7634 |
| P-glycoprotein Substrate | Non-substrate | 0.6625 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6945 |
| Non-inhibitor | 0.9044 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8430 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7345 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8797 |
| CYP450 2D6 Substrate | Non-substrate | 0.8567 |
| CYP450 3A4 Substrate | Substrate | 0.5079 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8380 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9052 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6279 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7789 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6197 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8187 |
| Non-inhibitor | 0.9501 | |
| AMES Toxicity | Non AMES toxic | 0.8220 |
| Carcinogens | Non-carcinogens | 0.6929 |
| Fish Toxicity | High FHMT | 0.9785 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9858 |
| Honey Bee Toxicity | High HBT | 0.9228 |
| Biodegradation | Ready biodegradable | 0.5241 |
| Acute Oral Toxicity | III | 0.8538 |
| Carcinogenicity (Three-class) | Non-required | 0.6575 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2129 | LogS |
| Caco-2 Permeability | 1.3513 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7131 | LD50, mol/kg |
| Fish Toxicity | 0.5275 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4376 | 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 - 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