alpha-Terpinene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Terpinene |
| CAS number | 99-86-5 |
| COE number | 11023 |
| JECFA number | 1339 |
| Flavouring type | substances |
| FL No. | 01.019 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 89%; secondary components 6-7% 1,4- and 1,8-cineole |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7462 |
| IUPAC Name | 1-methyl-4-propan-2-ylcyclohexa-1,3-diene |
| InChI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 |
| InChI Key | YHQGMYUVUMAZJR-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(CC1)C(C)C |
| Molecular Formula | C10H16 |
| Wikipedia | α-terpinene |
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 | 1 |
| Complexity | 171.0 |
| 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 A A A A A A g 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 Q 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 I A A I A A Q A A A A A A g A A I g A M A g E A M 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 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 | 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+ | 0.9415 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.7719 |
| P-glycoprotein Substrate | Non-substrate | 0.6274 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7912 |
| Non-inhibitor | 0.8842 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8083 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4128 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8316 |
| CYP450 2D6 Substrate | Non-substrate | 0.7842 |
| CYP450 3A4 Substrate | Non-substrate | 0.5096 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8015 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9216 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9312 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9063 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9581 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9010 |
| Non-inhibitor | 0.8996 | |
| AMES Toxicity | Non AMES toxic | 0.8892 |
| Carcinogens | Non-carcinogens | 0.6199 |
| Fish Toxicity | High FHMT | 0.8698 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9434 |
| Honey Bee Toxicity | High HBT | 0.8300 |
| Biodegradation | Ready biodegradable | 0.8391 |
| Acute Oral Toxicity | III | 0.8506 |
| Carcinogenicity (Three-class) | Warning | 0.5233 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4765 | LogS |
| Caco-2 Permeability | 2.0106 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6172 | LD50, mol/kg |
| Fish Toxicity | 0.5265 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3886 | 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 | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire