AromaDb: A Database of Plant's Aroma Molecules

Alpha-Terpinyl Acetate Details

: IUPAC Name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
:Chemical Class
Monoterpene
:CAS Registry Number
80-26-2
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID111037
Molecular Weight (mg/mol)196.286
Molecular FormulaC12H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
Canonical SMILESCC(=O)OC(C)(C)C1C/C=C(C)CC1
PUBCHEM IUPAC INCHIKEYIGODOXYLBBXFDW-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.497

Absorption and Metabolism information

XLOGP3 AA2.4
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.794
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.38527 g/kg_body_weight
Ocular IrritancyMild
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 80-26-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 80-26-2 Alpha-Terpinyl Acetate

Compound Image


2D Structure

Download




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