AromaDb: A Database of Plant's Aroma Molecules

3-Methylpentadecane Details

: IUPAC Name
3-methylpentadecane
:Chemical Class
Alkane
:CAS Registry Number
2882-96-4
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID17899
Molecular Weight (mg/mol)226.441
Molecular FormulaC16H34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count12
IUPAC Name3-methylpentadecane
Canonical SMILESCCCCCCCCCCCCC(C)CC
PUBCHEM IUPAC INCHIKEYFWXKCXJPHSAYMK-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-2.695

Absorption and Metabolism information

XLOGP3 AA8.6
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.466
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD507.17933 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 2882-96-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2882-96-4 3-Methylpentadecane

Compound Image


2D Structure

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