Accuracy

ethyl butanoate   1106 Ethyl butanoate

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

    

    #  Species Formula
  1096 1,3-CyclohexanedioneC6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1105 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1106 Ethyl butanoate C6H12O2
  1107 Hexanoic acidC6H12O2
  1108 Methyl 2-methylbutanoateC6H12O2
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2


ΔHf: -115.9 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
Ethyl butanoate
 H=-115.9 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52008536 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.43577341 +1  104.1399159 +1    0.0000000 +0     2     1     0
  C     1.35633680 +1  116.3225499 +1  179.8692660 +1     3     2     1
  C     1.49816897 +1  109.4279574 +1  179.9430942 +1     4     3     2
  C     1.53178013 +1  110.1793629 +1  179.8430291 +1     5     4     3
  C     1.52631886 +1  110.7609473 +1  179.9832574 +1     6     5     4
  O     1.20389493 +1  122.2025763 +1   -0.0449135 +1     4     3     2
  H     1.09561490 +1  111.1452397 +1 -179.9407173 +1     1     2     3
  H     1.09791818 +1  111.2761946 +1   59.6075794 +1     1     2     3
  H     1.09793857 +1  111.2814739 +1  -59.4643148 +1     1     2     3
  H     1.10430355 +1  113.0310478 +1   62.5619832 +1     2     1     9
  H     1.10434139 +1  113.0360854 +1  -62.3980847 +1     2     1     9
  H     1.11092412 +1  109.8704796 +1   57.4230777 +1     5     4     3
  H     1.11091979 +1  109.8532641 +1  -57.7516684 +1     5     4     3
  H     1.10895538 +1  109.9987361 +1   57.6183572 +1     6     5     4
  H     1.10894833 +1  110.0064791 +1  -57.6334260 +1     6     5     4
  H     1.09673136 +1  111.0208040 +1  179.9165880 +1     7     6     5
  H     1.09586160 +1  111.6923475 +1   60.2044204 +1     7     6     5
  H     1.09584784 +1  111.6825868 +1  -60.3809089 +1     7     6     5