Myrtanyl acetate
General Information
| Chemical name | Myrtanyl acetate |
| CAS number | 29021-36-1 |
| Flavouring type | substances |
| FL No. | 09.670 |
| 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 | 119852 |
| IUPAC Name | (6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)methyl acetate |
| InChI | InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3 |
| InChI Key | UWHRPSXEBAXLDR-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCC1CCC2CC1C2(C)C |
| Molecular Formula | C12H20O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.29 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| 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 B g A A A A A A A w Y A A A A A A A A A A A A A A A G g A A A A A A D w C 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 A A A A A A A A I A A A A C A A A E A A A A A A G A w P A P g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 196.146 |
| Exact Mass | 196.146 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9687 |
| Human Intestinal Absorption | HIA+ | 0.9882 |
| Caco-2 Permeability | Caco2+ | 0.6702 |
| P-glycoprotein Substrate | Non-substrate | 0.5226 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7399 |
| Inhibitor | 0.7873 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6876 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7031 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8217 |
| CYP450 2D6 Substrate | Non-substrate | 0.8895 |
| CYP450 3A4 Substrate | Substrate | 0.5864 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7841 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6782 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9004 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6660 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9626 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8215 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9687 |
| Non-inhibitor | 0.7407 | |
| AMES Toxicity | Non AMES toxic | 0.8482 |
| Carcinogens | Non-carcinogens | 0.6666 |
| Fish Toxicity | High FHMT | 0.9406 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9994 |
| Honey Bee Toxicity | High HBT | 0.7988 |
| Biodegradation | Not ready biodegradable | 0.5775 |
| Acute Oral Toxicity | III | 0.7248 |
| Carcinogenicity (Three-class) | Non-required | 0.5612 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0584 | LogS |
| Caco-2 Permeability | 1.4272 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8611 | LD50, mol/kg |
| Fish Toxicity | 0.4479 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5141 | 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 | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Pinane monoterpenoid - Bicyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire