AromaDb: A Database of Plant's Aroma Molecules

Farnesane Details

: IUPAC Name
2,6,10-trimethyldodecane
:Chemical Class
:CAS Registry Number
3891-98-3
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID19773
Molecular Weight (mg/mol)212.415
Molecular FormulaC15H32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count9
IUPAC Name2,6,10-trimethyldodecane
Canonical SMILESCCC(C)CCCC(C)CCCC(C)C
PUBCHEM IUPAC INCHIKEYYFHFHLSMISYUAQ-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-1.631

Absorption and Metabolism information

XLOGP3 AA7.5
CACTVS TPSA0
BBB Level0
Absorption Level2
EXT PPB#Prediction1
AlogP986.601
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.54473 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 3891-98-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3891-98-3 Farnesane

Compound Image


2D Structure

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(External database - ChemAxon)