AromaDb: A Database of Plant's Aroma Molecules

3-Octyl Acetate Details

: IUPAC Name
octan-3-yl acetate
:Chemical Class
Ester
:CAS Registry Number
4864-61-3
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID521238
Molecular Weight (mg/mol)172.265
Molecular FormulaC10H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Nameoctan-3-yl acetate
Canonical SMILESCCCCCC(CC)OC(C)=O
PUBCHEM IUPAC INCHIKEYSTZUZYMKSMSTOU-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.51

Absorption and Metabolism information

XLOGP3 AA3.4
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.163
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.71666 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesACHE, SLC22A6, FOS, CYP4A11, MPZ, ITGA2, FPR1, PPARG, FASN, POR, CYB5A, PTK2B, NTS, CYCS, DGKQ, SLC2A1, CAV1, CD59

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 4864-61-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4864-61-3 3-Octyl Acetate

Compound Image


2D Structure

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(External database - ChemAxon)