Acetoacetic acid methyl

ScientificNameLabel

Acetoacetic acid methyl
PHCD compound ID :	4788
Chemical Names :	Acetoacetic acid methyl
Molecular Formula :	C5H8O3
Molecular Weight :	116.047344

More Details :

Names & Synonyms:	methyl 3-oxobutanoate , 3-oxobutanoic acid methyl ester , methyl 3-oxidanylidenebutanoate , 3-ketobutyric acid methyl ester
Smiles:	COC(=O)CC(=O)C
InChi :	InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChi Key :	InChIKey=WRQNANDWMGAFTP-UHFFFAOYSA-N
PubChem ID :	7757

Rotatable bond count :	3	Rule of five :	0
Hydrogen bond acceptor count :	3	Ionization potential :	10.543942
Hydrogen bond donor count :	0	Electric dipole moment :	2.832
XLogP :	0.287	VDW volume :	116.134145
Molecular weight :	116.047344	HOMO-LUMO gap :	10.969000

Herb list :

Bistort, Dragonwort - Polygonum bistorta - هفت بند اروپائی، انجبار

Refrences & Litretures:


772. Journal:'Journal of Essential Oil Bearing Plants' Year:'2012' Volume:'15' Page:'964' DOI:'10.1080/0972060X.2012.10662600' Title:'Difference in Essential Oil Composition of Rhizome of Polygonum bistorta L. from Different Asian Regions and Evaluation of its Antibacterial Activity'

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