AromaDb: A Database of Plant's Aroma Molecules

Benzyl isobutyl carbinol Details

: IUPAC Name
alpha-Isobutylphenethylalcohol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID62661
Molecular Weight (mg/mol)178.276
Molecular FormulaC12H18O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Namealpha-Isobutylphenethylalcohol
Canonical SMILESCC(C)C[C@@H](O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYIUADYGVMSDKSMB-GFCCVEGCSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.155
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.4424
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Benzyl isobutyl carbinol

Compound Image


2D Structure

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