2-METHYLHEPTAN-3-ONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-METHYLBUTYL ISOPROPYL KETONE |
| Chemical Names: | 2-METHYLHEPTAN-3-ONE |
| CAS number: | 13019-20-0 |
| JECFA number: | 1156 |
| FEMA number: | 4000 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/102 |
| Tox Monograph: | FAS 50-JECFA 59/371 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/78 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 25611 |
| IUPAC Name | 2-methylheptan-3-one |
| InChI | InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3 |
| InChI Key | XYYMFUCZDNNGFS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=O)C(C)C |
| Molecular Formula | C8H16O |
| Wikipedia | 2-methyl-3-heptanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 84.6 |
| 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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I g E A M 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 | 128.12 |
| Exact Mass | 128.12 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9878 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.8221 |
| P-glycoprotein Substrate | Non-substrate | 0.6828 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7886 |
| Non-inhibitor | 0.8433 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9018 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4372 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8338 |
| CYP450 2D6 Substrate | Non-substrate | 0.8285 |
| CYP450 3A4 Substrate | Non-substrate | 0.5613 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5205 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9388 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9545 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9418 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9847 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8874 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9161 |
| Non-inhibitor | 0.8493 | |
| AMES Toxicity | Non AMES toxic | 0.9772 |
| Carcinogens | Carcinogens | 0.7025 |
| Fish Toxicity | High FHMT | 0.5050 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5721 |
| Honey Bee Toxicity | High HBT | 0.7716 |
| Biodegradation | Ready biodegradable | 0.8903 |
| Acute Oral Toxicity | III | 0.8152 |
| Carcinogenicity (Three-class) | Non-required | 0.7052 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4179 | LogS |
| Caco-2 Permeability | 1.5667 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5275 | LD50, mol/kg |
| Fish Toxicity | 2.4864 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3924 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire