DL-Isobornyl acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | DL-Isobornyl acetate |
| CAS number | 125-12-2 |
| COE number | 2066 |
| JECFA number | 1388 |
| Flavouring type | substances |
| FL No. | 09.218 |
| 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 | 247573 |
| IUPAC Name | [(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate |
| InChI | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1 |
| InChI Key | KGEKLUUHTZCSIP-JFGNBEQYSA-N |
| Canonical SMILES | CC(=O)OC1CC2CCC1(C2(C)C)C |
| Molecular Formula | C12H20O2 |
| Wikipedia | isobornyl acetate |
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 | 2 |
| Complexity | 270.0 |
| 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 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 I A A B A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 196.146 |
| Exact Mass | 196.146 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9719 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7743 |
| P-glycoprotein Substrate | Non-substrate | 0.6261 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5687 |
| Non-inhibitor | 0.8699 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8361 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7367 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8354 |
| CYP450 2D6 Substrate | Non-substrate | 0.8795 |
| CYP450 3A4 Substrate | Substrate | 0.6966 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9317 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9606 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7031 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9384 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9791 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9483 |
| Non-inhibitor | 0.8566 | |
| AMES Toxicity | Non AMES toxic | 0.9087 |
| Carcinogens | Non-carcinogens | 0.7995 |
| Fish Toxicity | High FHMT | 0.8878 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8581 |
| Honey Bee Toxicity | High HBT | 0.8595 |
| Biodegradation | Not ready biodegradable | 0.5335 |
| Acute Oral Toxicity | IV | 0.4812 |
| Carcinogenicity (Three-class) | Non-required | 0.5651 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2893 | LogS |
| Caco-2 Permeability | 1.4569 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3676 | LD50, mol/kg |
| Fish Toxicity | 0.9478 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0942 | 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 - 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