4-METHYL-1-PHENYL-2-PENTANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BENZYL ISOBUTYL KETONE, BENZYL 2-METHYLPROPYL KETONE, ISOBUTYL BENZYL KETONE |
| Chemical Names: | 4-METHYL-1-PHENYL-2-PENTANONE |
| CAS number: | 5349-62-2 |
| COE number: | 159 |
| JECFA number: | 828 |
| FEMA number: | 2740 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/61 |
| Tox Monograph: | FAS 48-JECFA 57/117 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/138 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 219672 |
| IUPAC Name | 4-methyl-1-phenylpentan-2-one |
| InChI | InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChI Key | DTYGTEGDVPAKDA-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)CC1=CC=CC=C1 |
| Molecular Formula | C12H16O |
| Wikipedia | 4-methyl-1-phenyl-2-pentanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.259 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 155.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 g A A A I i A E A A I g I I D K A F R C A I A A g g A A I i A c I i M C 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 | 17.1 |
| Monoisotopic Mass | 176.12 |
| Exact Mass | 176.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9887 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.8897 |
| P-glycoprotein Substrate | Non-substrate | 0.7112 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8327 |
| Non-inhibitor | 0.9417 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8646 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6802 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8253 |
| CYP450 2D6 Substrate | Non-substrate | 0.8635 |
| CYP450 3A4 Substrate | Non-substrate | 0.6260 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5503 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9063 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9106 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9013 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9463 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8009 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9204 |
| Non-inhibitor | 0.8712 | |
| AMES Toxicity | Non AMES toxic | 0.9862 |
| Carcinogens | Carcinogens | 0.5122 |
| Fish Toxicity | High FHMT | 0.7279 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9475 |
| Honey Bee Toxicity | High HBT | 0.6751 |
| Biodegradation | Ready biodegradable | 0.7571 |
| Acute Oral Toxicity | III | 0.7874 |
| Carcinogenicity (Three-class) | Non-required | 0.6684 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8747 | LogS |
| Caco-2 Permeability | 1.8484 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7568 | LD50, mol/kg |
| Fish Toxicity | 1.5486 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0922 | 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 - Ketone - 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