3-methyl-3-buten-2-one

ScientificNameLabel

3-methyl-3-buten-2-one
PHCD compound ID :	2516
Chemical Names :	3-methyl-3-buten-2-one
Molecular Formula :	C5H8O1
Molecular Weight :	84.057515

More Details :

Names & Synonyms:	3-methylbut-3-en-2-one , 3-methyl-3-buten-2-one
Smiles:	CC(=O)C(=C)C
InChi :	InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
InChi Key :	InChIKey=ZGHFDIIVVIFNPS-UHFFFAOYSA-N
PubChem ID :	13143

Rotatable bond count :	1	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	10.178230
Hydrogen bond donor count :	0	Electric dipole moment :	2.845
XLogP :	0.655	VDW volume :	98.553691
Molecular weight :	84.057515	HOMO-LUMO gap :	10.007000

Herb list :

Henna - Lawsonia inermis - حنا

Refrences & Litretures:


290. Journal:'Journal of Essential Oil Research' Year:'1995' Volume:'7' Page:'425' DOI:'10.1080/10412905.1995.9698554' Title:'Volatile Components of Lawsonia inermis L. Flowers'

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