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3,5,5-trimethylhexanoic acid
PHCD compound ID : 2526
Chemical Names :
3,5,5-trimethylhexanoic acid
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: 3,5,5-trimethylhexanoic acid
Smiles: C[C@H](CC(C)(C)C)CC(=O)O
InChi : InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
InChi Key : InChIKey=OILUAKBAMVLXGF-ZETCQYMHSA-N
PubChem ID : 90960
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 11.055819
Hydrogen bond donor count : 1 Electric dipole moment : 1.907
XLogP : 3.502 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 12.043000
Herb list :
Refrences & Litretures:
  
290.      Journal:'Journal of Essential Oil Research'      Year:'1995'      Volume:'7'      Page:'425'      DOI:'10.1080/10412905.1995.9698554'      Title:'Volatile Components of Lawsonia inermis L. Flowers'
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