PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

methyl pentanoate   1113 Methyl pentanoate

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1103 Ethyl-(E)-2-butenoateC6H10O2
  1104 1,1-Dimethoxy-2-buteneC6H12O2
  1105 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1106 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1107 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1108 Ethyl butanoateC6H12O2
  1109 Hexanoic acidC6H12O2
  1110 Methyl 2-methylbutanoateC6H12O2
  1111 Methyl 2,2-dimethyl-propanoateC6H12O2
  1112 Methyl 3-methylbutanoateC6H12O2
  1113 Methyl pentanoate C6H12O2
  1114 t-Butyl acetateC6H12O2
  1115 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1116 1,1-Diethoxy ethaneC6H14O2
  1117 1,1-Dimethoxy-butaneC6H14O2
  1118 1,2-Diethoxy ethaneC6H14O2
  1119 1,6-HexanediolC6H14O2
  1120 2,3-Dimethyl-2,3-butanediolC6H14O2
  1121 DihydoxyphenylboraneH7BC6O2
  1122 3-(2-Furanyl)-2-propenalC7H6O2
  1123 Benzoic acidC7H6O2


ΔHf: -112.7 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.
  
 PM7
Methyl pentanoate
 H=-112.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52893864 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53285672 +1  110.4651563 +1    0.0000000 +0     2     1     0
  C     1.53128045 +1  110.8446012 +1 -179.9951726 +1     3     2     1
  C     1.49775007 +1  109.9760853 +1  179.9996314 +1     4     3     2
  O     1.36156490 +1  109.0789214 +1  179.6648898 +1     5     4     3
  C     1.42261324 +1  116.1543630 +1  179.8961060 +1     6     5     4
  O     1.20229254 +1  128.6713937 +1  179.9918343 +1     5     4     6
  H     1.09602413 +1  111.5154299 +1   60.1775982 +1     1     2     3
  H     1.09603872 +1  111.5235234 +1 -120.1317331 +1     1     2     9
  H     1.09542422 +1  111.2713317 +1 -119.9332717 +1     1     2    10
  H     1.10643680 +1  109.9080702 +1  121.9279771 +1     2     1     3
  H     1.10650676 +1  109.8918156 +1  116.2064313 +1     2     1    12
  H     1.10851030 +1  110.3108713 +1  122.2475311 +1     3     2     4
  H     1.10849205 +1  110.3279713 +1  115.5341619 +1     3     2    14
  H     1.11101886 +1  110.8633895 +1  121.8973896 +1     4     3     5
  H     1.11117719 +1  110.8296264 +1  116.3713368 +1     4     3    16
  H     1.09542198 +1  110.1707223 +1  -61.8162141 +1     7     6     5
  H     1.09544916 +1  110.3078985 +1  121.9699506 +1     7     6    18
  H     1.09605729 +1  103.1712894 +1  119.0465432 +1     7     6    19