2-heptanone Details
:
IUPAC Name
heptan-2-one
:Chemical Class
:CAS Registry Number
110-43-0
:Description
:Fragrance Type
spice
Physical and Chemical properties
| PUBCHEM ID | 8051 |
| Molecular Weight (g/mol) | 114.185 |
| Molecular Formula | C7H14O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | heptan-2-one |
| Canonical SMILES | CCCCCC(C)=O |
| PUBCHEM IUPAC INCHIKEY | CATSNJVOTSVZJV-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.931 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.47041 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 110-43-0 | GSTP1 | Homo sapiens | 2-heptanone results in decreased activity of GSTP1 protein | decreases^activity | 18409811 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 110-43-0 | 2-heptanone |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Chamomile, German chamomile, Gule-babuna | Prasant | Chamomilla recutita Prasant essential oil | |
| 2 | Henna | Lawsonia inermis essential oil |
Compound Image
2D Structure
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