Pin-2(3)-ene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Pin-2(3)-ene |
| CAS number | 80-56-8 |
| COE number | 2113 |
| JECFA number | 1329 |
| Flavouring type | substances |
| FL No. | 01.004 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6654 |
| IUPAC Name | 4,6,6-trimethylbicyclo[3.1.1]hept-3-ene |
| InChI | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 |
| InChI Key | GRWFGVWFFZKLTI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC2CC1C2(C)C |
| Molecular Formula | C10H16 |
| Wikipedia | alpha-pinene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.238 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 186.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A 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 A A A A A A A D w C A A A A C A A A A A A C A A i B C A A A A A A A g A A A A C A A A A A g A A A I A A Q A A A A A A g A A I A A M A g E 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 | 0.0 |
| Monoisotopic Mass | 136.125 |
| Exact Mass | 136.125 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8959 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.6709 |
| P-glycoprotein Substrate | Non-substrate | 0.5052 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6346 |
| Non-inhibitor | 0.7444 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7718 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6933 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8306 |
| CYP450 2D6 Substrate | Non-substrate | 0.8562 |
| CYP450 3A4 Substrate | Substrate | 0.5338 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8844 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7584 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8950 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6577 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8558 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5287 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9641 |
| Non-inhibitor | 0.8885 | |
| AMES Toxicity | Non AMES toxic | 0.9226 |
| Carcinogens | Non-carcinogens | 0.6096 |
| Fish Toxicity | High FHMT | 0.9650 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9923 |
| Honey Bee Toxicity | High HBT | 0.8764 |
| Biodegradation | Not ready biodegradable | 0.5878 |
| Acute Oral Toxicity | III | 0.8258 |
| Carcinogenicity (Three-class) | Non-required | 0.4741 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4705 | LogS |
| Caco-2 Permeability | 1.7437 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5348 | LD50, mol/kg |
| Fish Toxicity | -0.6501 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2768 | 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 - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - 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