1-Methoxy-4-(prop-1(trans)-enyl)benzene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Methoxy-4-(prop-1(trans)-enyl)benzene |
| CAS number | 4180-23-8 |
| COE number | 183 |
| JECFA number | 217 |
| Flavouring type | substances |
| FL No. | 04.010 |
| 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 | 637563 |
| IUPAC Name | 1-methoxy-4-[(E)-prop-1-enyl]benzene |
| InChI | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ |
| InChI Key | RUVINXPYWBROJD-ONEGZZNKSA-N |
| Canonical SMILES | CC=CC1=CC=C(C=C1)OC |
| Molecular Formula | C10H12O |
| Wikipedia | anethole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.205 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 121.0 |
| 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 A A A A D A S A m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q A M C A k w B E I q A e A w A A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 148.089 |
| Exact Mass | 148.089 |
| 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 | 1 |
| 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+ | 0.9349 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9013 |
| P-glycoprotein Substrate | Non-substrate | 0.7115 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8848 |
| Non-inhibitor | 0.9557 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8419 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7035 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7875 |
| CYP450 2D6 Substrate | Non-substrate | 0.7900 |
| CYP450 3A4 Substrate | Non-substrate | 0.5955 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8091 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9186 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6657 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8875 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5787 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8085 |
| Non-inhibitor | 0.9492 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7465 |
| Fish Toxicity | High FHMT | 0.8750 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9810 |
| Honey Bee Toxicity | High HBT | 0.9068 |
| Biodegradation | Not ready biodegradable | 0.6334 |
| Acute Oral Toxicity | III | 0.9174 |
| Carcinogenicity (Three-class) | Non-required | 0.5912 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0674 | LogS |
| Caco-2 Permeability | 1.7021 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9124 | LD50, mol/kg |
| Fish Toxicity | 1.3182 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9433 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Styrene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire