AromaDb: A Database of Plant's Aroma Molecules

6-Caprolactam Details

: IUPAC Name
2-Isopropyl-N,2,3-trimethylbutyramide
:Chemical Class
:CAS Registry Number
105-60-2
:Description

:Fragrance Type
minty aroma??

Physical and Chemical properties

PUBCHEM ID7768
Molecular Weight (mg/mol)113.161
Molecular FormulaC6H11NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
IUPAC Name2-Isopropyl-N,2,3-trimethylbutyramide
Canonical SMILESO=C1CCCCCN1
PUBCHEM IUPAC INCHIKEYJBKVHLHDHHXQEQ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.622

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA39.19
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.541
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.623093
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 105-60-2 ALB Bos taurus poly-N-vinylcaprolactam binds to ALB protein affects^binding 19622279
2 105-60-2 ALB Bos taurus poly-N-vinylcaprolactam binds to ALB protein affects^binding 19622279
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 105-60-2 6-Caprolactam

Compound Image


2D Structure

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