Phenethyl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Phenethyl formate |
| CAS number | 104-62-1 |
| COE number | 350 |
| JECFA number | 988 |
| Flavouring type | substances |
| FL No. | 09.083 |
| 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 | 7711 |
| IUPAC Name | 2-phenylethyl formate |
| InChI | InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2 |
| InChI Key | IKDIJXDZEYHZSD-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCOC=O |
| Molecular Formula | C9H10O2 |
| Wikipedia | phenethyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A M w C I A A B A C I A i B C i A A C A A A g A A A I i A A A A I g I I C K A E R C A I 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 | 26.3 |
| Monoisotopic Mass | 150.068 |
| Exact Mass | 150.068 |
| 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 | 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+ | 0.9815 |
| Human Intestinal Absorption | HIA+ | 0.9864 |
| Caco-2 Permeability | Caco2+ | 0.8337 |
| P-glycoprotein Substrate | Non-substrate | 0.8270 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9492 |
| Non-inhibitor | 0.9634 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7742 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7186 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8414 |
| CYP450 2D6 Substrate | Non-substrate | 0.9253 |
| CYP450 3A4 Substrate | Non-substrate | 0.7447 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6623 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8713 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9440 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6870 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9753 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7527 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8971 |
| Non-inhibitor | 0.9652 | |
| AMES Toxicity | Non AMES toxic | 0.9371 |
| Carcinogens | Non-carcinogens | 0.7283 |
| Fish Toxicity | High FHMT | 0.5293 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9908 |
| Honey Bee Toxicity | High HBT | 0.7206 |
| Biodegradation | Ready biodegradable | 0.9382 |
| Acute Oral Toxicity | III | 0.8665 |
| Carcinogenicity (Three-class) | Non-required | 0.6056 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7495 | LogS |
| Caco-2 Permeability | 1.8000 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6377 | LD50, mol/kg |
| Fish Toxicity | 0.9506 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5108 | 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 - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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