2,3-Dimethylacrolein Details
: IUPAC Name
2-Methyl-2-butenal
:Chemical Class
Aldehyde
:CAS Registry Number
497-03-0
:Description
:Fragrance Type
ethereal aroma
Physical and Chemical properties
PUBCHEM ID | 10336 |
Molecular Weight (mg/mol) | 84.119 |
Molecular Formula | C5H8O |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 2 |
IUPAC Name | 2-Methyl-2-butenal |
Canonical SMILES | C/C=C(C)/C=O |
PUBCHEM IUPAC INCHIKEY | ACWQBUSCFPJUPN-HWKANZROSA-N |
Solubility Level | 4 |
Vapour Pressure | 1.576 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 20.23 |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 0 |
AlogP98 | 1.363 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Single-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Single-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 1.3777 |
Ocular Irritancy | Moderate |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
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 |
497-03-0 |
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2 |
497-03-0 |
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