(Z)-5-Heptenoic Acid Details
: IUPAC Name
hept-5-enoic acid
:Chemical Class
Acid
:CAS Registry Number
3593-00-8
:Description
:Fragrance Type
rancid
Physical and Chemical properties
PUBCHEM ID | 44134911 |
Molecular Weight (mg/mol) | 128.169 |
Molecular Formula | C7H12O2 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 4 |
IUPAC Name | hept-5-enoic acid |
Canonical SMILES | C/C=C/CCCC(=O)O |
PUBCHEM IUPAC INCHIKEY | KPSZWAJWFMFMFF-UHFFFAOYSA-N |
Solubility Level | 4 |
Vapour Pressure | -1.838 |
Absorption and Metabolism information
XLOGP3 AA | 1.4 |
CACTVS TPSA | 37.3 |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 1.842 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Single-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Non-Toxic |
Rat Oral LD50 | 2.01917 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 |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
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1 |
3593-00-8 |
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