AromaDb: A Database of Plant's Aroma Molecules

Beta-Myrcene Details

: IUPAC Name
7-methyl-3-methylideneocta-1,6-diene
:Chemical Class
Sesquiterpene
:CAS Registry Number
123-35-3
:Description

:Fragrance Type
spice

Physical and Chemical properties

PUBCHEM ID31253
Molecular Weight (mg/mol)136.234
Molecular FormulaC10H16
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
IUPAC Name7-methyl-3-methylideneocta-1,6-diene
Canonical SMILESC=CC(=C)CC/C=C(C)/C
PUBCHEM IUPAC INCHIKEYUAHWPYUMFXYFJY-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.277

Absorption and Metabolism information

XLOGP3 AA4.3
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.688
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 LD503.89592 g/kg_body_weight
Ocular IrritancyNone
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
1 123-35-3 GSR beta-myrcene results in increased expression of GSR protein increases^expression 24480520
2 123-35-3 GSR beta-myrcene results in increased expression of GSR protein increases^expression 24480520
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 123-35-3 Beta-Myrcene

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)