MYRTENYL ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-PINEN-10-OL ACETATE |
| Chemical Names: | (6,6-DIMETHYLBICYCLO[3.3.1]HEPT-2-EN-2-YL)METHYL ACETATE |
| CAS number: | 1079-01-2 |
| COE number: | 10887 |
| JECFA number: | 982 |
| FEMA number: | 3765 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2018 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 86 |
| Specs Code: | M |
| Report: | TRS 1014-JECFA 86/71 |
| Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61262 |
| IUPAC Name | (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl acetate |
| InChI | InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3 |
| InChI Key | BKATZVAUANSCKN-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCC1=CCC2CC1C2(C)C |
| Molecular Formula | C12H18O2 |
| Wikipedia | (-)-myrtenyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.274 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| 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 B g A A A A A A A g Q 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 C I A i D S C A A A A A A g A A A A C A A 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 w H A P g 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 | 194.131 |
| Exact Mass | 194.131 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9002 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.6351 |
| P-glycoprotein Substrate | Substrate | 0.5672 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5240 |
| Inhibitor | 0.7407 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7270 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6854 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8540 |
| CYP450 2D6 Substrate | Non-substrate | 0.8961 |
| CYP450 3A4 Substrate | Substrate | 0.6233 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7218 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6921 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8958 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5343 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9173 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9693 |
| Non-inhibitor | 0.7887 | |
| AMES Toxicity | Non AMES toxic | 0.7532 |
| Carcinogens | Non-carcinogens | 0.6272 |
| Fish Toxicity | High FHMT | 0.9788 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.8865 |
| Biodegradation | Ready biodegradable | 0.5794 |
| Acute Oral Toxicity | III | 0.8090 |
| Carcinogenicity (Three-class) | Non-required | 0.5387 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1847 | LogS |
| Caco-2 Permeability | 1.3294 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9044 | LD50, mol/kg |
| Fish Toxicity | -0.1756 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5013 | 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