4-mercapto-4-methylpentan-2-one

ScientificNameLabel

4-mercapto-4-methylpentan-2-one
PHCD compound ID :	679
Chemical Names :	4-mercapto-4-methylpentan-2-one
Molecular Formula :	C6H12O1S1
Molecular Weight :	132.060886

More Details :

Names & Synonyms:	4-methyl-4-sulfanyl-pentan-2-one , 4-mercapto-4-methyl-2-pentanone , 4-methyl-4-sulfanylpentan-2-one , 4-mercapto-4-methyl-pentan-2-one
Smiles:	CC(=O)CC(S)(C)C
InChi :	InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChi Key :	InChIKey=QRNZMFDCKKEPSX-UHFFFAOYSA-N
PubChem ID :	88290

Rotatable bond count :	2	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	8.936016
Hydrogen bond donor count :	0	Electric dipole moment :	2.832
XLogP :	1.379	VDW volume :	136.995159
Molecular weight :	132.060886	HOMO-LUMO gap :	8.644000

Herb list :

Grape, Vine grape - Vitis vinifera - انگور

Refrences & Litretures:


41. Journal:'J. Agric. Food Chem' Year:'1998' Volume:'46' Page:'1044' DOI:'' Title:'Development of a Method for Analyzing the Volatile Thiols Involved in the Characteristic Aroma of Wines Made from Vitis vinifera L. Cv. Sauvignon Blanc'

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