p-Menth-1-en-3-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | p-Menth-1-en-3-ol |
| CAS number | 491-04-3 |
| COE number | 10248 |
| JECFA number | 434 |
| Flavouring type | substances |
| FL No. | 02.083 |
| 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 | 10282 |
| IUPAC Name | 3-methyl-6-propan-2-ylcyclohex-2-en-1-ol |
| InChI | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3 |
| InChI Key | HPOHAUWWDDPHRS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(C(CC1)C(C)C)O |
| Molecular Formula | C10H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 158.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 g A A C A A A D R S g g A I C A A A A A g 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 F A I A A Q A A U A A E g A A I E A O A w E A O 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 | 20.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8776 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.7876 |
| P-glycoprotein Substrate | Non-substrate | 0.5593 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7815 |
| Non-inhibitor | 0.9085 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8069 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4533 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7813 |
| CYP450 2D6 Substrate | Non-substrate | 0.7729 |
| CYP450 3A4 Substrate | Substrate | 0.6294 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6591 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7853 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8693 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7887 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8710 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6579 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8359 |
| Non-inhibitor | 0.9021 | |
| AMES Toxicity | Non AMES toxic | 0.9186 |
| Carcinogens | Non-carcinogens | 0.8534 |
| Fish Toxicity | High FHMT | 0.7881 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6703 |
| Honey Bee Toxicity | High HBT | 0.8633 |
| Biodegradation | Ready biodegradable | 0.6640 |
| Acute Oral Toxicity | III | 0.7298 |
| Carcinogenicity (Three-class) | Non-required | 0.6124 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0653 | LogS |
| Caco-2 Permeability | 1.9436 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8629 | LD50, mol/kg |
| Fish Toxicity | 1.2444 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3222 | 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 - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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