AromaDb: A Database of Plant's Aroma Molecules

Diisopropyl methyl carbinol Details

: IUPAC Name
2,3,4-trimethylpentan-3-ol
:Chemical Class
:CAS Registry Number
3054-92-0
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID520484
Molecular Weight (mg/mol)130.232
Molecular FormulaC8H18O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name
Canonical SMILESCC(C)C(C)(O)C(C)C
PUBCHEM IUPAC INCHIKEYPLSMHHUFDLYURK-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.446

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA38.33
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.259
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.62237
Ocular IrritancySevere
Hepatotoxic#Prediction1
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 3054-92-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3054-92-0 Diisopropyl methyl carbinol

Compound Image


2D Structure

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