5-methyl-(E)-2-hepten-4-one

ScientificNameLabel

5-methyl-(E)-2-hepten-4-one
PHCD compound ID :	4016
Chemical Names :	5-methyl-(E)-2-hepten-4-one
Molecular Formula :	C8H14O1
Molecular Weight :	126.104465

More Details :

Names & Synonyms:	5-methylhept-2-en-4-one , 5-methyl-2-hepten-4-one
Smiles:	C/C=C/C(=O)[C@@H](CC)C
InChi :	InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+/t7-/m1/s1
InChi Key :	InChIKey=ARJWAURHQDJJAC-PTYLAXBQSA-N
PubChem ID :	517791

Rotatable bond count :	3	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	9.777545
Hydrogen bond donor count :	0	Electric dipole moment :	2.913
XLogP :	2.113	VDW volume :	150.441645
Molecular weight :	126.104465	HOMO-LUMO gap :	9.833000

Herb list :

Hazel, Filbert - Corylus avellana - فندق

Refrences & Litretures:


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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