AromaDb: A Database of Plant's Aroma Molecules

3,7-Dimethyl-6-octenoic acid Details

: IUPAC Name
NA
:Chemical Class
Acid
:CAS Registry Number
:Description

:Fragrance Type
whisky aroma

Physical and Chemical properties

PUBCHEM ID10402
Molecular Weight (mg/mol)170.254
Molecular FormulaC10H18O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name
Canonical SMILESC/C(C)=C/CC[C@H](C)CC(=O)O
PUBCHEM IUPAC INCHIKEYGJWSUKYXUMVMGX-VIFPVBQESA-N
Solubility Level3
Vapour Pressure-2.041

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.996
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.80007
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3,7-Dimethyl-6-octenoic acid

Compound Image


2D Structure

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