3-mercaptohexyl acetate

ScientificNameLabel

3-mercaptohexyl acetate
PHCD compound ID :	680
Chemical Names :	3-mercaptohexyl acetate
Molecular Formula :	C8H16O2S1
Molecular Weight :	176.087101

More Details :

Names & Synonyms:	3-sulfanylhexyl acetate , acetic acid 3-mercaptohexyl ester , 3-sulfanylhexyl ethanoate
Smiles:	CCC[C@H](CCOC(=O)C)S
InChi :	InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3/t8-/m1/s1
InChi Key :	InChIKey=JUCARGIKESIVLB-MRVPVSSYSA-N
PubChem ID :	518810

Rotatable bond count :	6	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	8.959613
Hydrogen bond donor count :	0	Electric dipole moment :	2.064
XLogP :	2.495	VDW volume :	180.377354
Molecular weight :	176.087101	HOMO-LUMO gap :	8.615000

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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