1-(p-Tolyl)ethan-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-(p-Tolyl)ethan-1-ol |
| CAS number | 536-50-5 |
| COE number | 10197 |
| JECFA number | 805 |
| Flavouring type | substances |
| FL No. | 02.080 |
| 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 | 10817 |
| IUPAC Name | 1-(4-methylphenyl)ethanol |
| InChI | InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3 |
| InChI Key | JESIHYIJKKUWIS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C(C)O |
| Molecular Formula | C9H12O |
| Wikipedia | 1-p-tolylethanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 92.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w A A A A A A A A A A A B A A A A G g A A C A A A D B S g m A I y A I A A A g C A A i B C A A A C A A A g A A A I i A A A C I g I N i K A E R C A c A A k w A E I m A e A w P A O Q A A A A A A A A A C 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 | 136.089 |
| Exact Mass | 136.089 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9676 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.9356 |
| P-glycoprotein Substrate | Non-substrate | 0.7757 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9691 |
| Non-inhibitor | 0.9837 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8895 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6133 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7899 |
| CYP450 2D6 Substrate | Non-substrate | 0.9107 |
| CYP450 3A4 Substrate | Non-substrate | 0.7490 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6326 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9455 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8453 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9215 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8913 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9186 |
| Non-inhibitor | 0.9455 | |
| AMES Toxicity | Non AMES toxic | 0.9551 |
| Carcinogens | Carcinogens | 0.5342 |
| Fish Toxicity | Low FHMT | 0.5634 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9313 |
| Honey Bee Toxicity | High HBT | 0.7650 |
| Biodegradation | Ready biodegradable | 0.6287 |
| Acute Oral Toxicity | III | 0.5123 |
| Carcinogenicity (Three-class) | Non-required | 0.6626 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4909 | LogS |
| Caco-2 Permeability | 1.7867 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9060 | LD50, mol/kg |
| Fish Toxicity | 2.5669 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2794 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Toluene - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. |
From ClassyFire