AromaDb: A Database of Plant's Aroma Molecules

3-Methyl-1-Octyn-3-Ol Details

: IUPAC Name
3-methyloct-1-yn-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
23580-51-0
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID90956
Molecular Weight (mg/mol)140.223
Molecular FormulaC9H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Name3-methyloct-1-yn-3-ol
Canonical SMILESC#CC(C)(O)CCCCC
PUBCHEM IUPAC INCHIKEYZBDMJPAJZFSKPR-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.016

Absorption and Metabolism information

XLOGP3 AA2.2
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.308
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 ToxicityToxic
Rat Oral LD501.05644 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

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 23580-51-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 23580-51-0 3-Methyl-1-Octyn-3-Ol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Oliveria Oliveria decumbens essential oil
2 Water dropwort Oenanthe crocata essential oil
3 Water dropwort Oenanthe crocata essential oil

Compound Image


2D Structure

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(External database - ChemAxon)