4-Isopropylacetophenone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Isopropylacetophenone |
| CAS number | 645-13-6 |
| COE number | 651 |
| JECFA number | 808 |
| Flavouring type | substances |
| FL No. | 07.042 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12578 |
| IUPAC Name | 1-(4-propan-2-ylphenyl)ethanone |
| InChI | InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3 |
| InChI Key | PDLCCNYKIIUWHA-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC=C(C=C1)C(=O)C |
| Molecular Formula | C11H14O |
| Wikipedia | 4-isopropylacetophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 152.0 |
| 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 Q S A m A A y A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i M C O w 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 | 17.1 |
| Monoisotopic Mass | 162.104 |
| Exact Mass | 162.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9732 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9115 |
| P-glycoprotein Substrate | Non-substrate | 0.7364 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9021 |
| Non-inhibitor | 0.9621 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8863 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7142 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8011 |
| CYP450 2D6 Substrate | Non-substrate | 0.8819 |
| CYP450 3A4 Substrate | Non-substrate | 0.6448 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5389 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9426 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9430 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9400 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9545 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7927 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9458 |
| Non-inhibitor | 0.9401 | |
| AMES Toxicity | Non AMES toxic | 0.9755 |
| Carcinogens | Carcinogens | 0.5310 |
| Fish Toxicity | High FHMT | 0.7274 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9317 |
| Honey Bee Toxicity | High HBT | 0.7784 |
| Biodegradation | Ready biodegradable | 0.5894 |
| Acute Oral Toxicity | III | 0.8575 |
| Carcinogenicity (Three-class) | Non-required | 0.6496 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5517 | LogS |
| Caco-2 Permeability | 2.0927 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7648 | LD50, mol/kg |
| Fish Toxicity | 1.6665 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0630 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
From ClassyFire