AromaDb: A Database of Plant's Aroma Molecules

Octyl Acetate Details

: IUPAC Name
octyl acetate
:Chemical Class
:CAS Registry Number
112-14-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID8164
Molecular Weight (mg/mol)172.265
Molecular FormulaC10H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
IUPAC Nameoctyl acetate
Canonical SMILESCCCCCCCCOC(C)=O
PUBCHEM IUPAC INCHIKEYYLYBTZIQSIBWLI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.91

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.174
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD507.96842 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 Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-14-1 Octyl Acetate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Lavendula angustifolia Sher-e-Kashmir Lavandula angustifolia sher-e-Kashmir essential oil

Compound Image


2D Structure

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(External database - ChemAxon)