Heptanol Details
: IUPAC Name
heptan-1-ol
:Chemical Class
:CAS Registry Number
111-70-6
:Description
:Fragrance Type
grass
Physical and Chemical properties
| PUBCHEM ID | 8129 |
| Molecular Weight (mg/mol) | 116.201 |
| Molecular Formula | C7H16O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| IUPAC Name | heptan-1-ol |
| Canonical SMILES | CCCCCCCO |
| PUBCHEM IUPAC INCHIKEY | BBMCTIGTTCKYKF-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.607 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.339 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.02736 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 111-70-6 | BTBD10 | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of BTBD10 mRNA | increases^expression | 25575267 |
| 2 | 111-70-6 | CCNB2 | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of CCNB2 mRNA | increases^expression | 25575267 |
| 3 | 111-70-6 | CDC42SE1 | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of CDC42SE1 mRNA | increases^expression | 25575267 |
| 4 | 111-70-6 | CYR61 | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of CYR61 mRNA | increases^expression | 25575267 |
| 5 | 111-70-6 | INHBB | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of INHBB mRNA | increases^expression | 25575267 |
| 6 | 111-70-6 | NUP50 | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of NUP50 mRNA | increases^expression | 25575267 |
| 7 | 111-70-6 | SOCS3 | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of SOCS3 mRNA | increases^expression | 25575267 |
| 8 | 111-70-6 | SYNPO | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of SYNPO mRNA | increases^expression | 25575267 |
| 9 | 111-70-6 | TXNIP | Mus musculus | 1,7-diphenyl-4,6-heptadien-3-ol results in decreased expression of TXNIP mRNA | decreases^expression | 25575267 |
| 10 | 111-70-6 | CFTR | Homo sapiens | Heptanol results in increased activity of CFTR protein | increases^activity | 14967738 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 111-70-6 | Heptanol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | American wild mint | Mentha essential canadensis essential oil |
Compound Image
2D Structure
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