AromaDb: A Database of Plant's Aroma Molecules

Vanillyl Alcohol Details

: IUPAC Name
4-(hydroxymethyl)-2-methoxyphenol
:Chemical Class
Alcohol
:CAS Registry Number
498-00-0
:Description

:Fragrance Type
vanilla

Physical and Chemical properties

PUBCHEM ID62348
Molecular Weight (mg/mol)154.163
Molecular FormulaC8H10O3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
IUPAC Name4-(hydroxymethyl)-2-methoxyphenol
Canonical SMILESCOc1cc(CO)ccc1O
PUBCHEM IUPAC INCHIKEYZENOXNGFMSCLLL-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-3.282

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA49.7
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.967
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD506.37638 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 498-00-0 OLFR73 Mus musculus vanillyl alcohol binds to and results in increased activity of OLFR73 protein affects^binding|increases^activity 21142015
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 498-00-0 Vanillyl Alcohol

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures