Butanoic acid, 2-methoxyphenyl ester Details
: IUPAC Name
Guaiacolbutyrate
:Chemical Class
:CAS Registry Number
4112-92-9
:Description
:Fragrance Type
Fruity
Physical and Chemical properties
PUBCHEM ID | 77756 |
Molecular Weight (mg/mol) | 194.233 |
Molecular Formula | C11H14O3 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 4 |
IUPAC Name | Guaiacolbutyrate |
Canonical SMILES | CCCC(=O)Oc1ccccc1OC |
PUBCHEM IUPAC INCHIKEY | ZPWOACJMDUYOJH-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 30.21 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 2.704 |
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 | 1.55452 |
Ocular Irritancy | Mild |
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 |
4112-92-9 |
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