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ScientificNameLabel
Phytyl acetate
PHCD compound ID : 3544
Chemical Names :
Phytyl acetate
Molecular Formula : C22H42O2
Molecular Weight : 338.318481
More Details :
Names & Synonyms: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate , acetic acid [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ester , [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ethanoate
Smiles: C[C@@H](CCC/C(=C/COC(=O)C)/C)CCC[C@@H](CCCC(C)C)C
InChi : InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1
InChi Key : InChIKey=JIGCTXHIECXYRJ-ILWBRPEASA-N
PubChem ID : 637195
Rotatable bond count : 15 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 9.568105
Hydrogen bond donor count : 0 Electric dipole moment : 1.351
XLogP : 9.689 VDW volume : 401.375656
Molecular weight : 338.318481 HOMO-LUMO gap : 10.393000
Herb list :
Refrences & Litretures:
  
497.      Journal:'World Appl. Sci. J'      Year:'2014'      Volume:'29'      Page:'171'      DOI:'10.5829/idosi.wasj.2014.29.02.1240'      Title:'Chemical Composition of the Essential Oil from Melilotus officinalis (L.) Pall'
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