Accuracy

methyl 3,3-dimethylbutanoate   1147 Methyl 3,3-dimethylbutanoate

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

    

    #  Species Formula
  1137 Ethyl trans-2-pentenoateC7H12O2
  1138 HeptanolactoneC7H12O2
  1139 Isopropyl 2-butenoateC7H12O2
  1140 Propyl (E)-2-butenoateC7H12O2
  1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1142 1,1-DimethoxycyclopentaneC7H14O2
  1143 1,1-Dimethylpropyl acetateC7H14O2
  1144 Ethyl 2-methylbutanoateC7H14O2
  1145 Ethyl 3-methylbutanoateC7H14O2
  1146 Ethyl pentanoateC7H14O2
  1147 Methyl 3,3-dimethylbutanoate C7H14O2
  1148 Methyl hexanoateC7H14O2
  1149 1,3-DiethoxypropaneC7H16O2
  1150 1,7-HeptanediolC7H16O2
  1151 m-Methylbenzoic acidC8H8O2
  1152 Methyl benzoateC8H8O2
  1153 o-Methylbenzoic acidC8H8O2
  1154 p-Methylbenzoic acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acidC9H10O2


ΔHf: -122.3 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 3,3-dimethylbutanoate
 H=-122.3 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53454565 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53280586 +1  109.9409735 +1    0.0000000 +0     2     1     0
  C     1.53800010 +1  109.4403325 +1 -120.2442285 +1     2     1     3
  C     1.55012331 +1  109.9282912 +1 -118.4087324 +1     2     1     4
  C     1.49658884 +1  111.6897513 +1  -51.0159849 +1     5     2     1
  O     1.20358722 +1  129.0834587 +1  -58.5302983 +1     6     5     2
  O     1.36174865 +1  109.1270268 +1 -179.1397904 +1     6     5     7
  C     1.42310096 +1  116.2362083 +1  179.9945632 +1     8     6     5
  H     1.09699787 +1  111.4949127 +1  -54.4977862 +1     1     2     3
  H     1.09503233 +1  111.6973197 +1 -120.3862741 +1     1     2    10
  H     1.09537163 +1  111.2445287 +1 -120.2171313 +1     1     2    11
  H     1.09999081 +1  111.3927107 +1   63.9092151 +1     3     2     1
  H     1.09443777 +1  111.8116605 +1  119.7652359 +1     3     2    13
  H     1.09460429 +1  111.4033221 +1  120.5124280 +1     3     2    14
  H     1.09485342 +1  111.6516848 +1  -56.6356331 +1     4     2     1
  H     1.09473084 +1  111.6048362 +1 -120.7798781 +1     4     2    16
  H     1.09575096 +1  110.9646100 +1 -119.6195904 +1     4     2    17
  H     1.11140467 +1  109.7893426 +1  122.9688281 +1     5     2     6
  H     1.11038570 +1  109.8810602 +1  116.0965362 +1     5     2    19
  H     1.09498959 +1  110.1898753 +1  -60.5021284 +1     9     8     6
  H     1.09486305 +1  110.0750675 +1  121.9580584 +1     9     8    21
  H     1.09564294 +1  103.0260871 +1  118.9710557 +1     9     8    22