2,3-HEPTANEDIONE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACETYL PENTANOYL, ACETYL VALERYL, VALERYL ACETYL |
| Chemical Names: | HEPTANE-2,3-DIONE |
| CAS number: | 1996-04-8 |
| COE number: | 2044 |
| JECFA number: | 415 |
| FEMA number: | 2543 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/103 |
| Tox Monograph: | FAS 42-JECFA 51/353 |
| Specification: | COMPENDIUM ADDENDUM 6/FNP 52 Add.6/186 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 98497 |
| IUPAC Name | 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde |
| InChI | InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3 |
| InChI Key | OGCGGWYLHSJRFY-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(C1(C)C)CC=O |
| Molecular Formula | C10H16O |
| Wikipedia | α-campholenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 189.0 |
| 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 Q 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 w C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A C A E A A A g A A B I A A Q A A A A A A g A A I A A M I C A A P g 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 | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.6898 |
| P-glycoprotein Substrate | Non-substrate | 0.6256 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5880 |
| Non-inhibitor | 0.9406 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8666 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4397 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8496 |
| CYP450 2D6 Substrate | Non-substrate | 0.8803 |
| CYP450 3A4 Substrate | Substrate | 0.5475 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8240 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8806 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9487 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8154 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9100 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6461 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9555 |
| Non-inhibitor | 0.9348 | |
| AMES Toxicity | Non AMES toxic | 0.9360 |
| Carcinogens | Non-carcinogens | 0.5241 |
| Fish Toxicity | High FHMT | 0.8042 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.8555 |
| Biodegradation | Not ready biodegradable | 0.8757 |
| Acute Oral Toxicity | III | 0.7083 |
| Carcinogenicity (Three-class) | Non-required | 0.5425 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8567 | LogS |
| Caco-2 Permeability | 1.5597 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9965 | LD50, mol/kg |
| Fish Toxicity | 0.1743 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8092 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Monocyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Alpha-hydrogen aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
From ClassyFire