3-Benzylheptan-4-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Benzylheptan-4-one |
| CAS number | 7492-37-7 |
| COE number | 2140 |
| JECFA number | 830 |
| Flavouring type | substances |
| FL No. | 07.070 |
| 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 | 5463905 |
| IUPAC Name | 3-benzylheptan-4-one |
| InChI | InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3 |
| InChI Key | CGTCWTIGDNJZOX-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)C(CC)CC1=CC=CC=C1 |
| Molecular Formula | C14H20O |
| Wikipedia | 3-benzyl-4-heptanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.313 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 180.0 |
| 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 E 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 | 204.151 |
| Exact Mass | 204.151 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9864 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8987 |
| P-glycoprotein Substrate | Non-substrate | 0.5751 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8334 |
| Non-inhibitor | 0.8331 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8069 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4378 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8445 |
| CYP450 2D6 Substrate | Non-substrate | 0.8199 |
| CYP450 3A4 Substrate | Non-substrate | 0.6393 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7120 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9047 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9068 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9099 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9349 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7419 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7372 |
| Non-inhibitor | 0.6448 | |
| AMES Toxicity | Non AMES toxic | 0.9823 |
| Carcinogens | Non-carcinogens | 0.6292 |
| Fish Toxicity | High FHMT | 0.9305 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9972 |
| Honey Bee Toxicity | High HBT | 0.6409 |
| Biodegradation | Ready biodegradable | 0.6821 |
| Acute Oral Toxicity | III | 0.8310 |
| Carcinogenicity (Three-class) | Non-required | 0.7143 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6378 | LogS |
| Caco-2 Permeability | 1.7368 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6981 | LD50, mol/kg |
| Fish Toxicity | 0.0555 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4627 | 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