AromaDb: A Database of Plant's Aroma Molecules

Neryl Acetate Details

: IUPAC Name
[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
:Chemical Class
Ester
:CAS Registry Number
141-12-8
:Description

:Fragrance Type
Floral

Physical and Chemical properties

PUBCHEM ID1549025
Molecular Weight (mg/mol)196.286
Molecular FormulaC12H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
Canonical SMILESC/C(C)=CCC/C(C)=C/COC(C)=O
PUBCHEM IUPAC INCHIKEYHIGQPQRQIQDZMP-FLIBITNWSA-N
Solubility Level3
Vapour Pressure-1.597

Absorption and Metabolism information

XLOGP3 AA3.5
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.313
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.21869 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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
1 141-12-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 141-12-8 Neryl Acetate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)