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ScientificNameLabel
Valerianol
PHCD compound ID : 810
Chemical Names :
Valerianol
Molecular Formula : C15H26O1
Molecular Weight : 222.198365
More Details :
Names & Synonyms: 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol , 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-propanol
Smiles: C[C@@H]1CCC=C2[C@@]1(C)C[C@@H](CC2)C(O)(C)C
InChi : InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1
InChi Key : InChIKey=MQWIFDHBNGIVPO-KYOSRNDESA-N
PubChem ID : 9859337
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.023952
Hydrogen bond donor count : 1 Electric dipole moment : 2.182
XLogP : 4.486 VDW volume : 249.437079
Molecular weight : 222.198365 HOMO-LUMO gap : 10.555000
Herb list :
Refrences & Litretures:
  
57.      Journal:'Intl. Res. J. Appl. Basic. Sci'      Year:'2012'      Volume:'3'      Page:'919'      DOI:''      Title:'Bitter and Sweet Ferula assa-foetida L. Essential oil Composition from Iran and its Comparison with Ferula assa-foetida L. used in India'
451.      Journal:'Journal of Essential Oil Research'      Year:'2004'      Volume:'16'      Page:'397'      DOI:'10.1080/10412905.2004.9698753'      Title:'Essential Oil of Valeriana officinalis L. s.l. Growing Wild in Western Serbia'
453.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1997'      Volume:'12'      Page:'359'      DOI:''      Title:'Composition of the Essential Oils from Underground Parts of Valeriana o?cinalis L. s.l. and Several Closely Related Taxa'
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