AromaDb: A Database of Plant's Aroma Molecules

3,3-Dimethylallyl alcohol Details

: IUPAC Name
3-Methyl-2-buten-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
556-82-1
:Description

:Fragrance Type
lavender aroma??????

Physical and Chemical properties

PUBCHEM ID11173
Molecular Weight (mg/mol)86.135
Molecular FormulaC5H10O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name3-Methyl-2-buten-1-ol
Canonical SMILESC/C(C)=C/CO
PUBCHEM IUPAC INCHIKEYASUAYTHWZCLXAN-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.107
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.41293
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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
1 556-82-1 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 556-82-1 3,3-Dimethylallyl alcohol

Compound Image


2D Structure

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