Camphene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Camphene |
| CAS number | 79-92-5 |
| COE number | 2227 |
| JECFA number | 1323 |
| Flavouring type | substances |
| FL No. | 01.009 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 80%; secondary components 15-19% C15H24 terpene hydrocarbons (eg. valencene) |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6616 |
| IUPAC Name | 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane |
| InChI | InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 |
| InChI Key | CRPUJAZIXJMDBK-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CCC(C2)C1=C)C |
| Molecular Formula | C10H16 |
| Wikipedia | camphene |
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 | 177.0 |
| 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 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 A A A A A A A D w C A A A A C A A A A A A C A A g B C A A A A A A A g A A A A A A A A A A g A A A I A A Q A A A A A A g A A A A A E A g M A P g A A A A A A A A A A A A A Q A A C A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 136.125 |
| Exact Mass | 136.125 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| 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+ | 0.9615 |
| Human Intestinal Absorption | HIA+ | 0.9857 |
| Caco-2 Permeability | Caco2+ | 0.6836 |
| P-glycoprotein Substrate | Non-substrate | 0.5158 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5729 |
| Non-inhibitor | 0.9437 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7606 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8063 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8712 |
| CYP450 2D6 Substrate | Non-substrate | 0.8537 |
| CYP450 3A4 Substrate | Substrate | 0.5592 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7566 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8779 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7708 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8789 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6831 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9237 |
| Non-inhibitor | 0.8939 | |
| AMES Toxicity | Non AMES toxic | 0.9403 |
| Carcinogens | Non-carcinogens | 0.7712 |
| Fish Toxicity | High FHMT | 0.9734 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5390 |
| Honey Bee Toxicity | High HBT | 0.8333 |
| Biodegradation | Not ready biodegradable | 0.7012 |
| Acute Oral Toxicity | III | 0.8360 |
| Carcinogenicity (Three-class) | Non-required | 0.4777 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4368 | LogS |
| Caco-2 Permeability | 1.7178 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4664 | LD50, mol/kg |
| Fish Toxicity | 0.2339 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3410 | 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 - 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