AromaDb: A Database of Plant's Aroma Molecules

2-Benzyl-2-propanol Details

: IUPAC Name
alpha,alpha-Dimethylphenethylalcohol
:Chemical Class
:CAS Registry Number
100-86-7
:Description

:Fragrance Type
floral aroma

Physical and Chemical properties

PUBCHEM ID7531
Molecular Weight (mg/mol)150.222
Molecular FormulaC10H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Namealpha,alpha-Dimethylphenethylalcohol
Canonical SMILESCC(C)(O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYRIWRBSMFKVOJMN-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.667

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.129
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 LD501.73723
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 100-86-7 NA NA NA NA NA
2 100-86-7 NA NA NA NA NA
3 100-86-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 100-86-7 2-Benzyl-2-propanol

Compound Image


2D Structure

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