PHENETHYL ALCOHOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BENZYL CARBINOL, BENZYLMETHANOL, beta-P.E.A., 2-PHENETHYL ALCOHOL, beta-PHENETHYL ALCOHOL, 1-PHENYL-2-ETHANOL |
| Chemical Names: | 2-PHENYLETHANOL |
| CAS number: | 1960-12-8 |
| COE number: | 68 |
| JECFA number: | 987 |
| FEMA number: | 2858 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/53 |
| Tox Monograph: | FAS 50-JECFA 59/215 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/54 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6054 |
| IUPAC Name | 2-phenylethanol |
| InChI | InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 |
| InChI Key | WRMNZCZEMHIOCP-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCO |
| Molecular Formula | C8H10O |
| Wikipedia | phenylethyl 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 | 2 |
| Complexity | 65.0 |
| 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 w 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 A I g I M C K A E R C A Y A A k w A E I i A e A w K A O 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 | 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+ | 0.9604 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2+ | 0.8447 |
| P-glycoprotein Substrate | Non-substrate | 0.7911 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9470 |
| Non-inhibitor | 0.9738 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8138 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4643 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7986 |
| CYP450 2D6 Substrate | Non-substrate | 0.8766 |
| CYP450 3A4 Substrate | Non-substrate | 0.8026 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6210 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9171 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9474 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8448 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9268 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8690 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8066 |
| Non-inhibitor | 0.9276 | |
| AMES Toxicity | Non AMES toxic | 0.9174 |
| Carcinogens | Non-carcinogens | 0.7060 |
| Fish Toxicity | Low FHMT | 0.7049 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7001 |
| Honey Bee Toxicity | High HBT | 0.6737 |
| Biodegradation | Ready biodegradable | 0.8994 |
| Acute Oral Toxicity | III | 0.8389 |
| Carcinogenicity (Three-class) | Non-required | 0.6888 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6773 | LogS |
| Caco-2 Permeability | 1.8428 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8610 | LD50, mol/kg |
| Fish Toxicity | 2.0269 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4647 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire