1-Isopropenyl-4-methylbenzene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Isopropenyl-4-methylbenzene |
| CAS number | 1195-32-0 |
| COE number | 2260 |
| JECFA number | 1333 |
| Flavouring type | substances |
| FL No. | 01.010 |
| 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 | 62385 |
| IUPAC Name | 1-methyl-4-prop-1-en-2-ylbenzene |
| InChI | InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3 |
| InChI Key | MMSLOZQEMPDGPI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C(=C)C |
| Molecular Formula | C10H12 |
| Wikipedia | p-α-dimethyl styrene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.206 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 116.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G A A A A A A A D A C A G A A y A I A A A A 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 I C K A E R C A I A A g g A A I i A c A g M 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 | 0.0 |
| Monoisotopic Mass | 132.094 |
| Exact Mass | 132.094 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9032 |
| Human Intestinal Absorption | HIA+ | 0.9920 |
| Caco-2 Permeability | Caco2+ | 0.8412 |
| P-glycoprotein Substrate | Non-substrate | 0.6901 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8501 |
| Non-inhibitor | 0.9820 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8401 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5436 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8598 |
| CYP450 2D6 Substrate | Non-substrate | 0.9000 |
| CYP450 3A4 Substrate | Non-substrate | 0.6859 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7243 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8891 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8757 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6938 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7268 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5374 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8925 |
| Non-inhibitor | 0.9567 | |
| AMES Toxicity | Non AMES toxic | 0.9265 |
| Carcinogens | Carcinogens | 0.5295 |
| Fish Toxicity | High FHMT | 0.9551 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9889 |
| Honey Bee Toxicity | High HBT | 0.8324 |
| Biodegradation | Not ready biodegradable | 0.5733 |
| Acute Oral Toxicity | III | 0.8147 |
| Carcinogenicity (Three-class) | Warning | 0.5117 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3756 | LogS |
| Caco-2 Permeability | 2.0804 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4695 | LD50, mol/kg |
| Fish Toxicity | 0.2056 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2970 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropene - Styrene - Toluene - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. |
From ClassyFire