4-METHYLBENZYL ALCOHOL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 589-18-4 |
| JECFA number: | 2065 |
| FEMA number: | 4624 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/108 |
| Tox Monograph: | FAS 64-JECFA 73/189 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11505 |
| IUPAC Name | (4-methylphenyl)methanol |
| InChI | InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 |
| InChI Key | KMTDMTZBNYGUNX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)CO |
| Molecular Formula | C8H10O |
| Wikipedia | 4-methylbenzyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.167 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 72.6 |
| 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 A C 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 D 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 | 122.073 |
| Exact Mass | 122.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9662 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.8839 |
| P-glycoprotein Substrate | Non-substrate | 0.7858 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9766 |
| Non-inhibitor | 0.9592 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8349 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4941 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7371 |
| CYP450 2D6 Substrate | Non-substrate | 0.9117 |
| CYP450 3A4 Substrate | Non-substrate | 0.8132 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5244 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9349 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9667 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8451 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9313 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8715 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8865 |
| Non-inhibitor | 0.9576 | |
| AMES Toxicity | Non AMES toxic | 0.9571 |
| Carcinogens | Non-carcinogens | 0.5155 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9403 |
| Honey Bee Toxicity | High HBT | 0.7054 |
| Biodegradation | Ready biodegradable | 0.8117 |
| Acute Oral Toxicity | III | 0.8103 |
| Carcinogenicity (Three-class) | Non-required | 0.6856 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0289 | LogS |
| Caco-2 Permeability | 1.7566 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6946 | LD50, mol/kg |
| Fish Toxicity | 2.2653 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4514 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyl alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyl alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl alcohol - Toluene - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
From ClassyFire