AromaDb: A Database of Plant's Aroma Molecules

Pentadecane, 2,6,10-trimethyl- Details

: IUPAC Name
2,6,10-trimethylpentadecane
:Chemical Class
Alkane
:CAS Registry Number
3892-00-0
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID19775
Molecular Weight (mg/mol)254.494
Molecular FormulaC18H38
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count12
IUPAC Name2,6,10-trimethylpentadecane
Canonical SMILESCCCCCC(C)CCCC(C)CCCC(C)C
PUBCHEM IUPAC INCHIKEYLBWPYRZGHYVSEL-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-3.067

Absorption and Metabolism information

XLOGP3 AA9.1
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.969
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 ToxicityToxic
Rat Oral LD504.90347 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 3892-00-0
2 3892-00-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3892-00-0 Pentadecane, 2,6,10-trimethyl-

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Night-flowering Jasmine Nyctanthes essential oil
2 Night-flowering Jasmine Nyctanthes essential oil

Compound Image


2D Structure

Download




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