ISOBORNYL 2-METHYLBUTYRATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOBORNYL 2-METHYLBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 94200-10-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22082179 |
| IUPAC Name | (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) 2-methylbutanoate |
| InChI | InChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3 |
| InChI Key | CEVCMCWHMHJEQS-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)OC1CC2CCC1(C2(C)C)C |
| Molecular Formula | C15H26O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.371 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 321.0 |
| 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 Y M 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 x 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 A w P A P g A A A A A A A A A C A A A I A A B A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 238.193 |
| Exact Mass | 238.193 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.9788 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7637 |
| P-glycoprotein Substrate | Non-substrate | 0.5732 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5277 |
| Non-inhibitor | 0.7154 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8510 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6576 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8506 |
| CYP450 2D6 Substrate | Non-substrate | 0.8873 |
| CYP450 3A4 Substrate | Substrate | 0.6690 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9300 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9242 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7403 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9214 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9248 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9319 |
| Non-inhibitor | 0.8203 | |
| AMES Toxicity | Non AMES toxic | 0.9092 |
| Carcinogens | Non-carcinogens | 0.7551 |
| Fish Toxicity | High FHMT | 0.9366 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9945 |
| Honey Bee Toxicity | High HBT | 0.8617 |
| Biodegradation | Not ready biodegradable | 0.6947 |
| Acute Oral Toxicity | III | 0.7860 |
| Carcinogenicity (Three-class) | Non-required | 0.5854 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8137 | LogS |
| Caco-2 Permeability | 1.3061 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7712 | LD50, mol/kg |
| Fish Toxicity | 0.5507 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4871 | 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 | Bicyclic monoterpenoid - Bornane 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 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