2,6-heptadione

ScientificNameLabel

2,6-heptadione
PHCD compound ID :	4101
Chemical Names :	2,6-heptadione
Molecular Formula :	C7H12O2
Molecular Weight :	128.08373

More Details :

Names & Synonyms:	heptane-2,6-dione
Smiles:	CC(=O)CCCC(=O)C
InChi :	InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3
InChi Key :	InChIKey=VAIFYHGFLAPCON-UHFFFAOYSA-N
PubChem ID :	100532

Rotatable bond count :	4	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	10.076881
Hydrogen bond donor count :	0	Electric dipole moment :	6.162
XLogP :	0.178	VDW volume :	141.935887
Molecular weight :	128.08373	HOMO-LUMO gap :	10.964000

Herb list :

Cacao tree - Theobroma cacao - کاکائو

Refrences & Litretures:


568. Journal:'J. Essent. Oil Res' Year:'2005' Volume:'17' Page:'312' DOI:'' Title:'Essential Oils in the Leaves of Cocoa (Theobroma cacao L.) Clone UIT1 and NA33'

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