Accuracy

2-isopropyl-6-methylphenol    735 2-Isopropyl-6-methylphenol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
   725 5-NonanoneC9H18O
   726 Di-tert-butyl ketoneC9H18O
   727 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   728 1-NonanolC9H20O
   729 Amyl-t-butyl etherC9H20O
   730 Butyl 1,1-dimethylpropyl etherC9H20O
   731 4-Phenyl-3-buten-2-oneC10H10O
   732 2-AdamantoneC10H14O
   733 2-Isopropyl-4-methylphenolC10H14O
   734 2-Isopropyl-5-methylphenolC10H14O
   735 2-Isopropyl-6-methylphenol C10H14O
   736 2-Methyl-5-isopropylphenolC10H14O
   737 3-Isopropyl-2-methylphenolC10H14O
   738 3-Methyl-2-isopropylphenolC10H14O
   739 3-Methyl-5-isopropylphenolC10H14O
   740 4-Isopropyl-2-methylphenolC10H14O
   741 4-Isopropyl-3-methylphenolC10H14O
   742 4-Methyl-3-isopropylphenolC10H14O
   743 m-tert-ButylphenolC10H14O
   744 o-sec-ButylphenolC10H14O
   745 o-tert-ButylphenolC10H14O


ΔHf: -45.4 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  

2-Isopropyl-6-methylphenol
 H=-45.42 HR=NIST
  C     0.00280784 +1   0.00185369 +1   0.01794975 +1
  C     1.32496741 +1  -0.02084263 +1  -0.43850322 +1
  C     1.94043767 +1   1.20617447 +1  -0.70022237 +1
  C     1.27586253 +1   2.43475113 +1  -0.52830914 +1
  C    -0.03678526 +1   2.41661944 +1  -0.07249829 +1
  C    -0.67175115 +1   1.20358742 +1   0.20033024 +1
  C     2.01284041 +1  -1.34533168 +1  -0.62157022 +1
  C     2.44544022 +1  -1.54839474 +1  -2.08034185 +1
  C     3.19783815 +1  -1.48184041 +1   0.34400719 +1
  H     1.28475672 +1  -2.16575272 +1  -0.37564807 +1
  O     3.22191320 +1   1.33154023 +1  -1.13797589 +1
  H    -0.50646761 +1  -0.93629349 +1   0.23479704 +1
  H    -1.69867816 +1   1.20093242 +1   0.55685239 +1
  C     1.98902914 +1   3.70218511 +1  -0.83785899 +1
  H     3.25417812 +1  -0.87586091 +1  -2.38466714 +1
  H     1.60503489 +1  -1.36793145 +1  -2.76331246 +1
  H     2.79286751 +1  -2.57392263 +1  -2.24798029 +1
  H     2.86043040 +1  -1.39443655 +1   1.38512020 +1
  H     3.95831167 +1  -0.70864981 +1   0.19509915 +1
  H     3.68843919 +1  -2.45530051 +1   0.23450082 +1
  H     2.88938863 +1   3.81214905 +1  -0.21217705 +1
  H     2.33704674 +1   3.71265289 +1  -1.88366567 +1
  H     1.36730115 +1   4.59207250 +1  -0.68405318 +1
  H     3.66067001 +1   0.45063032 +1  -1.26578835 +1
  H    -0.57116781 +1   3.35335540 +1   0.07318738 +1