2-Buten-1-one

ScientificNameLabel

2-Buten-1-one
PHCD compound ID :	1092
Chemical Names :	2-Buten-1-one
Molecular Formula :	C4H6O1
Molecular Weight :	70.041865

More Details :

Names & Synonyms:	but-2-enal , 2-butenal
Smiles:	C/C=C/C=O
InChi :	InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChi Key :	InChIKey=MLUCVPSAIODCQM-NSCUHMNNSA-N
PubChem ID :	20138

Rotatable bond count :	1	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	10.135945
Hydrogen bond donor count :	0	Electric dipole moment :	4.143
XLogP :	0.817	VDW volume :	81.257707
Molecular weight :	70.041865	HOMO-LUMO gap :	9.818000

Herb list :

Moldavian balm, Moldavian dragon head - Dracocephalum moldavica - بادرشبی، بادرنجبویه، شاطرامرزه

Refrences & Litretures:


111. Journal:'Pharmaceutical sciences' Year:'2013' Volume:'18' Page:'187' DOI:'' Title:'Chemical Composition and Antinociceptive Effect of the Essential Oil of Dracocephalum moldavica L'

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