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Myrtenyl hexanoate
PHCD compound ID : 3330
Chemical Names :
Myrtenyl hexanoate
Molecular Formula : C16H26O2
Molecular Weight : 250.19328
More Details :
Names & Synonyms: (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl hexanoate , hexanoic acid (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl ester
Smiles: CCCCCC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C
InChi : InChI=1S/C16H26O2/c1-4-5-6-7-15(17)18-11-12-8-9-13-10-14(12)16(13,2)3/h8,13-14H,4-7,9-11H2,1-3H3/t13-,14-/m0/s1
InChi Key : InChIKey=TWSZIXSQUCWBEC-KBPBESRZSA-N
PubChem ID : 6428970
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.362368
Hydrogen bond donor count : 0 Electric dipole moment : 2.285
XLogP : 4.996 VDW volume : 272.886831
Molecular weight : 250.19328 HOMO-LUMO gap : 10.150000
Herb list :
Refrences & Litretures:
  
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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