Myrtenyl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Myrtenyl formate |
| CAS number | 72928-52-0 |
| COE number | 10858 |
| JECFA number | 983 |
| Flavouring type | substances |
| FL No. | 09.272 |
| 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 | 6429195 |
| IUPAC Name | (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl formate |
| InChI | InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3 |
| InChI Key | QHPJGDWWLWJMPM-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CC=C(C1C2)COC=O)C |
| Molecular Formula | C11H16O2 |
| Wikipedia | myrtenyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.247 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 253.0 |
| 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 M C C A A A B A C I A i B C i 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 A 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 | 180.115 |
| Exact Mass | 180.115 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9070 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.6479 |
| P-glycoprotein Substrate | Substrate | 0.5741 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6032 |
| Inhibitor | 0.5650 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7007 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7053 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8614 |
| CYP450 2D6 Substrate | Non-substrate | 0.8984 |
| CYP450 3A4 Substrate | Substrate | 0.5868 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6851 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7218 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8823 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5333 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9271 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5146 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9716 |
| Non-inhibitor | 0.7920 | |
| AMES Toxicity | Non AMES toxic | 0.7554 |
| Carcinogens | Non-carcinogens | 0.6697 |
| Fish Toxicity | High FHMT | 0.9786 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.8696 |
| Biodegradation | Ready biodegradable | 0.7024 |
| Acute Oral Toxicity | III | 0.7742 |
| Carcinogenicity (Three-class) | Non-required | 0.5565 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0082 | LogS |
| Caco-2 Permeability | 1.2863 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8875 | LD50, mol/kg |
| Fish Toxicity | 0.0390 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0304 | 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