AromaDb: A Database of Plant's Aroma Molecules

2-Pentanol Details

: IUPAC Name
pentan-2-ol
:Chemical Class
Alcohol
:CAS Registry Number
6032-29-7
:Description

:Fragrance Type
lemon

Physical and Chemical properties

PUBCHEM ID22386
Molecular Weight (mg/mol)88.1482
Molecular FormulaC5H12O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Namepentan-2-ol
Canonical SMILESCCCC(C)O
PUBCHEM IUPAC INCHIKEYJYVLIDXNZAXMDK-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.348
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 LD501.13728 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
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 6032-29-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6032-29-7 2-Pentanol

Compound Image


2D Structure

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