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ScientificNameLabel
3-mercapto-3-methylbutan-1-ol
PHCD compound ID : 683
Chemical Names :
3-mercapto-3-methylbutan-1-ol , 3-mercapto-3-methyl-1-butanol
Molecular Formula : C5H12O1S1
Molecular Weight : 120.060886
More Details :
Names & Synonyms: 3-methyl-3-sulfanyl-butan-1-ol , 3-mercapto-3-methyl-1-butanol , 3-methyl-3-sulfanylbutan-1-ol , 3-mercapto-3-methyl-butan-1-ol
Smiles: OCCC(S)(C)C
InChi : InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChi Key : InChIKey=GBCGIJAYTBMFHI-UHFFFAOYSA-N
PubChem ID : 520682
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.918088
Hydrogen bond donor count : 1 Electric dipole moment : 1.852
XLogP : 1.223 VDW volume : 122.335633
Molecular weight : 120.060886 HOMO-LUMO gap : 8.648000
Herb list :
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'
553.      Journal:'J. Agric. Food Chem'      Year:'2013'      Volume:'61'      Page:'5226'      DOI:'10.1021/jf400807w'      Title:'Sensomics Analysis of Key Hazelnut Odorants (Corylus avellana L.‘Tonda Gentile’) Using Comprehensive Two-Dimensional Gas Chromatography in Combination with Time-of-Flight Mass Spectrometry (GC×GC-TOF-MS)'
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