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ScientificNameLabel
1,3-Butanediol
PHCD compound ID : 1624
Chemical Names :
1,3-Butanediol
Molecular Formula : C4H10O2
Molecular Weight : 90.06808
More Details :
Names & Synonyms: butane-1,3-diol
Smiles: OCC[C@H](O)C
InChi : InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
InChi Key : InChIKey=PUPZLCDOIYMWBV-SCSAIBSYSA-N
PubChem ID : 7896
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.582136
Hydrogen bond donor count : 2 Electric dipole moment : 2.923
XLogP : -0.39 VDW volume : 95.320851
Molecular weight : 90.06808 HOMO-LUMO gap : 13.302000
Herb list :
Refrences & Litretures:
  
183.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2011'      Volume:'14'      Page:'543'      DOI:'10.1080/0972060X.2011.10643971'      Title:'Chemical Compositions of Salix aegyptiaca. L. Obtained by Simultaneous Hydrodistilation and Extraction'
567.      Journal:'Food Research International'      Year:'2011'      Volume:'44'      Page:'250'      DOI:'10.1016/j.foodres.2010.10.028'      Title:'Dynamics of volatile and non-volatile compounds in cocoa (Theobroma cacao L.) during fermentation and drying processes using principal components analysis'
703.      Journal:'BioMed Research International'      Year:'2013'      Volume:'2013'      Page:'1'      DOI:'10.1155/2013/696835'      Title:'Chemical Composition and Antibacterial and Cytotoxic Activities of Allium hirtifolium Boiss'
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