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ScientificNameLabel
Isophorone
PHCD compound ID : 749
Chemical Names :
Isophorone , Isophorene , Alpha-isophorone , 3,5,5-trimethyl-2-cyclohexen-1-one
Molecular Formula : C9H14O1
Molecular Weight : 138.104465
More Details :
Names & Synonyms: 3,5,5-trimethylcyclohex-2-en-1-one , 3,5,5-trimethyl-1-cyclohex-2-enone
Smiles: CC1=CC(=O)CC(C1)(C)C
InChi : InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChi Key : InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N
PubChem ID : 6544
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.782633
Hydrogen bond donor count : 0 Electric dipole moment : 4.918
XLogP : 1.982 VDW volume : 155.381171
Molecular weight : 138.104465 HOMO-LUMO gap : 9.826000
Herb list :
Refrences & Litretures:
  
52.      Journal:'Journal of Oleo Science'      Year:'2010'      Volume:'59'      Page:'177'      DOI:''      Title:'Antibacterial Activity and the Variation of Tanacetum parthenium (L.) Schultz Bip. Essential Oils from Turkey'
226.      Journal:'Journal of Ethnopharmacology'      Year:'2008'      Volume:'119'      Page:'325'      DOI:'10.1016/j.jep.2008.07.023'      Title:'Antimicrobial activity and chemical composition of Mentha pulegium L. essential oil'
257.      Journal:'J. Agric. Food Chem'      Year:'2012'      Volume:'60'      Page:'9097'      DOI:'10.1021/jf301800x'      Title:'Antioxidant Activities of Extracts from Teas Prepared from Medicinal Plants, Morus alba L., Camellia sinensis L., and Cudrania tricuspidata, and Their Volatile Components'
378.      Journal:'J. Agric. Food Chem'      Year:'1997'      Volume:'45'      Page:'459'      DOI:'10.1021/jf960105e'      Title:'Isolation and Identification of the Aroma Components from Saffron (Crocus sativus)'
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