AromaDb: A Database of Plant's Aroma Molecules

3-Methyl-2-Pentanol Details

: IUPAC Name
3-methylpentan-2-ol
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID11261
Molecular Weight (mg/mol)102.175
Molecular FormulaC6H14O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name3-methylpentan-2-ol
Canonical SMILESCCC(C)C(C)O
PUBCHEM IUPAC INCHIKEYZXNBBWHRUSXUFZ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.597

Absorption and Metabolism information

XLOGP3 AA1.7
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.667
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.0009 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesGUSB, LRAT, FAR2, NR1I3, ACP2, ACP5, ACPT, PON2, PON1, PON3, KL, MECR, FUCA2, AWAT2, AKR1A1, ALPI, ALPPL2, ZADH2, TP53I3, ADH1B, ADH6, ADHFE1, VAT1L, ADH1A, PAPL

Ecological Information

Aerobic Biodegradability PredictionDegradable

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3-Methyl-2-Pentanol

Compound Image


2D Structure

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