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ScientificNameLabel
3-Methyl-4-Heptanone
PHCD compound ID : 3534
Chemical Names :
heptanone,3-methyl-4- , 3-Methyl-4-Heptanone
Molecular Formula : C8H16O1
Molecular Weight : 128.120115
More Details :
Names & Synonyms: 3-methylheptan-4-one , 3-methyl-4-heptanone
Smiles: CCCC(=O)[C@H](CC)C
InChi : InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1
InChi Key : InChIKey=NHIMSNHOEAVUKE-ZETCQYMHSA-N
PubChem ID : 27470
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.793588
Hydrogen bond donor count : 0 Electric dipole moment : 2.845
XLogP : 2.122 VDW volume : 153.078104
Molecular weight : 128.120115 HOMO-LUMO gap : 10.829000
Herb list :
Refrences & Litretures:
  
491.      Journal:'J. Nut. Prod'      Year:'1996'      Volume:'59'      Page:'49'      DOI:''      Title:'The Volatile Oil Composition of Fresh and Air-Dried Buds of Cannabis sativa'
552.      Journal:'Radiation Physics and Chemistry'      Year:'2009'      Volume:'78'      Page:'407'      DOI:'10.1016/j.radphyschem.2009.03.008'      Title:'Effect of ?-irradiation on the physicochemical and sensory properties of hazelnuts (Corylus avellana L.)'
553.      Journal:'J. Agric. Food Chem'      Year:'2013'      Volume:'61'      Page:'5226'      DOI:'10.1021/jf400807w'      Title:'Sensomics Analysis of Key Hazelnut Odorants (Corylus avellana L.‘Tonda Gentile’) Using Comprehensive Two-Dimensional Gas Chromatography in Combination with Time-of-Flight Mass Spectrometry (GC×GC-TOF-MS)'
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