##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= ethylbenzoate $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATE=05 Jun 2000 10:34:44
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= Prof Robert Lancashire
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##$MODELS=
ethylbenzoate
RLDSViewer 3D 0
21 21 0 0 0 0 0 0 0 0999 V2000
-0.9119 -1.9740 -0.0620 C 0 0 0 0 0 0 0 0 0 1
0.5222 -1.9740 -0.0620 O 0 0 0 0 0 0 0 0 0 2
1.1516 -0.7541 -0.0620 C 0 0 0 0 0 0 0 0 0 3
0.3712 0.4972 0.0136 C 0 0 0 0 0 0 0 0 0 4
0.2723 1.3177 -1.1151 C 0 0 0 0 0 0 0 0 0 5
-0.4322 2.5188 -1.0379 C 0 0 0 0 0 0 0 0 0 6
-1.0286 2.9040 0.1627 C 0 0 0 0 0 0 0 0 0 7
-0.9161 2.0926 1.2923 C 0 0 0 0 0 0 0 0 0 8
-0.2156 0.8896 1.2219 C 0 0 0 0 0 0 0 0 0 9
-0.1164 0.2532 2.1146 H 0 0 0 0 0 0 0 0 0 10
-1.3355 -3.4208 -0.1580 C 0 0 0 0 0 0 0 0 0 11
-2.4492 -3.4784 -0.1222 H 0 0 0 0 0 0 0 0 0 12
2.3761 -0.8584 -0.1298 O 0 0 0 0 0 0 0 0 0 13
-1.5833 3.8526 0.2212 H 0 0 0 0 0 0 0 0 0 14
-0.5119 3.1638 -1.9255 H 0 0 0 0 0 0 0 0 0 15
0.7566 1.0171 -2.0568 H 0 0 0 0 0 0 0 0 0 16
-1.3789 2.4013 2.2412 H 0 0 0 0 0 0 0 0 0 17
-1.2763 -1.5025 0.8888 H 0 0 0 0 0 0 0 0 0 18
-1.2829 -1.3787 -0.9372 H 0 0 0 0 0 0 0 0 0 19
-0.9090 -4.0092 0.6892 H 0 0 0 0 0 0 0 0 0 20
-0.9741 -3.8705 -1.1135 H 0 0 0 0 0 0 0 0 0 21
1 11 1 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
1 18 1 0 0 0
2 3 1 0 0 0
3 13 1 0 0 0
3 4 1 0 0 0
4 9 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
6 15 1 0 0 0
6 7 1 0 0 0
7 8 1 0 0 0
7 14 1 0 0 0
8 9 1 0 0 0
8 17 1 0 0 0
9 10 1 0 0 0
11 12 1 0 0 0
11 21 1 0 0 0
11 20 1 0 0 0
M END
21
1 Energy: -1930.56976 Freq: 3199.22467
C -0.911900 -1.974000 -0.062000 -0.000060 0.000000 0.000140
O 0.522200 -1.974000 -0.062000 0.000060 0.000140 0.000000
C 1.151600 -0.754100 -0.062000 0.000600 -0.000940 -0.000060
C 0.371200 0.497200 0.013600 -0.002100 0.003580 0.000300
C 0.272300 1.317700 -1.115100 -0.015420 0.008960 0.031340
C -0.432200 2.518800 -1.037900 0.004660 -0.038400 0.053240
C -1.028600 2.904000 0.162700 0.034280 -0.058500 -0.003800
C -0.916100 2.092600 1.292300 0.031240 -0.020740 -0.064240
C -0.215600 0.889600 1.221900 -0.002700 0.021280 -0.031600
H -0.116400 0.253200 2.114600 0.039460 -0.249220 0.347260
C -1.335500 -3.420800 -0.158000 0.000020 0.000160 0.000020
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O 2.376100 -0.858400 -0.129800 -0.000220 0.000100 0.000020
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H -0.909000 -4.009200 0.689200 0.000860 -0.001020 0.001700
H -0.974100 -3.870500 -1.113500 0.000780 -0.000840 -0.002020
21
2 Energy: -1930.56976 Freq: 3190.68727
C -0.911900 -1.974000 -0.062000 -0.000100 0.000120 0.000180
O 0.522200 -1.974000 -0.062000 0.000020 0.000020 -0.000040
C 1.151600 -0.754100 -0.062000 -0.000100 0.000080 -0.000160
C 0.371200 0.497200 0.013600 0.000020 -0.000240 0.000400
C 0.272300 1.317700 -1.115100 0.018640 -0.010800 -0.037860
C -0.432200 2.518800 -1.037900 -0.006420 0.050180 -0.068420
C -1.028600 2.904000 0.162700 -0.002980 0.006620 -0.002500
C -0.916100 2.092600 1.292300 0.034660 -0.023300 -0.070740
C -0.215600 0.889600 1.221900 -0.002600 0.020840 -0.031200
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H -2.449200 -3.478400 -0.122200 0.000000 0.000020 0.000020
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21
3 Energy: -1930.56976 Freq: 3184.51135
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O 0.522200 -1.974000 -0.062000 0.000020 -0.000020 0.000020
C 1.151600 -0.754100 -0.062000 -0.000460 0.000620 0.000020
C 0.371200 0.497200 0.013600 0.001780 -0.002920 -0.000220
C 0.272300 1.317700 -1.115100 0.026820 -0.015300 -0.054840
C -0.432200 2.518800 -1.037900 0.000900 0.006780 -0.014760
C -1.028600 2.904000 0.162700 0.048000 -0.082000 -0.005100
C -0.916100 2.092600 1.292300 -0.004440 0.000640 0.013440
C -0.215600 0.889600 1.221900 0.004120 -0.033220 0.049860
H -0.116400 0.253200 2.114600 -0.066200 0.425740 -0.597280
C -1.335500 -3.420800 -0.158000 0.000020 -0.000100 -0.000040
H -2.449200 -3.478400 -0.122200 0.000700 -0.000020 -0.000060
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H -1.583300 3.852600 0.221200 -0.603660 1.031640 0.063540
H -0.511900 3.163800 -1.925500 0.017180 -0.120700 0.159320
H 0.756600 1.017100 -2.056800 -0.338380 0.210600 0.660420
H -1.378900 2.401300 2.241200 0.074820 -0.052800 -0.148100
H -1.276300 -1.502500 0.888800 -0.001040 0.002500 0.003780
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H -0.974100 -3.870500 -1.113500 -0.000500 0.000540 0.001300
21
4 Energy: -1930.56976 Freq: 3180.79721
C -0.911900 -1.974000 -0.062000 -0.000220 0.000300 0.000560
O 0.522200 -1.974000 -0.062000 0.000020 0.000060 -0.000040
C 1.151600 -0.754100 -0.062000 0.000380 -0.000560 -0.000340
C 0.371200 0.497200 0.013600 0.000060 0.001840 -0.003380
C 0.272300 1.317700 -1.115100 0.003920 -0.002820 -0.007080
C -0.432200 2.518800 -1.037900 -0.000400 0.010720 -0.017620
C -1.028600 2.904000 0.162700 0.021440 -0.038000 0.000200
C -0.916100 2.092600 1.292300 -0.027800 0.019080 0.055940
C -0.215600 0.889600 1.221900 -0.010720 0.061480 -0.081980
H -0.116400 0.253200 2.114600 0.112940 -0.735240 1.036500
C -1.335500 -3.420800 -0.158000 -0.000020 0.000200 0.000040
H -2.449200 -3.478400 -0.122200 -0.001460 0.000040 0.000100
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H -0.511900 3.163800 -1.925500 0.019320 -0.148980 0.202600
H 0.756600 1.017100 -2.056800 -0.054060 0.033880 0.105100
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21
5 Energy: -1930.56976 Freq: 3180.50034
C -0.911900 -1.974000 -0.062000 0.000100 -0.000160 -0.000140
O 0.522200 -1.974000 -0.062000 0.000000 0.000020 0.000020
C 1.151600 -0.754100 -0.062000 0.000340 -0.000560 0.000300
C 0.371200 0.497200 0.013600 -0.001360 0.000160 0.004060
C 0.272300 1.317700 -1.115100 -0.046080 0.030640 0.086500
C -0.432200 2.518800 -1.037900 -0.005640 0.041200 -0.055120
C -1.028600 2.904000 0.162700 0.019640 -0.031900 -0.005060
C -0.916100 2.092600 1.292300 -0.002380 0.000220 0.007480
C -0.215600 0.889600 1.221900 0.002640 -0.014380 0.018700
H -0.116400 0.253200 2.114600 -0.027880 0.179960 -0.252860
C -1.335500 -3.420800 -0.158000 0.000000 0.000000 0.000020
H -2.449200 -3.478400 -0.122200 -0.000200 -0.000020 0.000000
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H -1.276300 -1.502500 0.888800 -0.000900 0.001540 0.002840
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H -0.974100 -3.870500 -1.113500 0.000140 -0.000060 -0.000260
21
6 Energy: -1930.56976 Freq: 3162.32175
C -0.911900 -1.974000 -0.062000 -0.001560 0.016260 0.000860
O 0.522200 -1.974000 -0.062000 -0.001720 -0.000240 0.000000
C 1.151600 -0.754100 -0.062000 0.000040 0.000360 0.000000
C 0.371200 0.497200 0.013600 -0.000020 -0.000100 0.000000
C 0.272300 1.317700 -1.115100 0.000060 -0.000040 -0.000140
C -0.432200 2.518800 -1.037900 0.000000 0.000060 -0.000100
C -1.028600 2.904000 0.162700 -0.000080 0.000140 0.000000
C -0.916100 2.092600 1.292300 -0.000020 0.000020 0.000060
C -0.215600 0.889600 1.221900 0.000040 -0.000280 0.000380
H -0.116400 0.253200 2.114600 -0.000420 0.003280 -0.004380
C -1.335500 -3.420800 -0.158000 0.017320 0.069020 0.004780
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21
7 Energy: -1930.56976 Freq: 3094.22402
C -0.911900 -1.974000 -0.062000 0.053520 -0.079540 0.000780
O 0.522200 -1.974000 -0.062000 0.009680 -0.002020 0.000020
C 1.151600 -0.754100 -0.062000 0.000980 -0.000580 -0.000060
C 0.371200 0.497200 0.013600 -0.000020 0.000280 0.000060
C 0.272300 1.317700 -1.115100 0.000160 0.000020 -0.000160
C -0.432200 2.518800 -1.037900 0.000000 0.000020 -0.000060
C -1.028600 2.904000 0.162700 -0.000060 0.000100 0.000000
C -0.916100 2.092600 1.292300 -0.000020 -0.000020 0.000080
C -0.215600 0.889600 1.221900 -0.000020 0.000440 -0.000480
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21
8 Energy: -1930.56976 Freq: 3072.82413
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O 0.522200 -1.974000 -0.062000 0.003420 0.000200 0.000920
C 1.151600 -0.754100 -0.062000 0.000620 -0.000160 -0.000040
C 0.371200 0.497200 0.013600 0.000000 0.000060 0.000040
C 0.272300 1.317700 -1.115100 0.000060 0.000000 -0.000060
C -0.432200 2.518800 -1.037900 0.000000 0.000000 -0.000020
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21
9 Energy: -1930.56976 Freq: 3071.9027
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21
10 Energy: -1930.56976 Freq: 3031.28957
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21
11 Energy: -1930.56976 Freq: 2074.46834
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O 0.522200 -1.974000 -0.062000 0.009600 0.010560 0.000000
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C -0.432200 2.518800 -1.037900 0.003060 -0.004240 0.002180
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21
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21
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21
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21
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21
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21
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4400C0473
##END=$$ End of the data block
##TITLE=Ethyl benzoate H-NMR $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATE=01/02/2002 17:59:54
##DATA TYPE=NMR SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=2
##ORIGIN=Department of Chemistry, UWI, JAMAICA
##OWNER=Prof. Robert Lancashire
##.OBSERVE FREQUENCY=200.132
##.ACQUISITION TIME=2.565
##.ZERO FILL=0
##.SHIFT REFERENCE=INTERNAL, ,6645, -0.4994
##.OBSERVE NUCLEUS=^1H
##.ACQUISITION MODE=SEQUENTIAL
##SPECTROMETER/DATA SYSTEM=??
##$MODELS=
ethylbenzoate
RLDSViewer 3D 0
21 21 0 0 0 0 0 0 0 0999 V2000
-0.9119 -1.9740 -0.0620 C 0 0 0 0 0 0 0 0 0 1
0.5222 -1.9740 -0.0620 O 0 0 0 0 0 0 0 0 0 2
1.1516 -0.7541 -0.0620 C 0 0 0 0 0 0 0 0 0 3
0.3712 0.4972 0.0136 C 0 0 0 0 0 0 0 0 0 4
0.2723 1.3177 -1.1151 C 0 0 0 0 0 0 0 0 0 5
-0.4322 2.5188 -1.0379 C 0 0 0 0 0 0 0 0 0 6
-1.0286 2.9040 0.1627 C 0 0 0 0 0 0 0 0 0 7
-0.9161 2.0926 1.2923 C 0 0 0 0 0 0 0 0 0 8
-0.2156 0.8896 1.2219 C 0 0 0 0 0 0 0 0 0 9
-0.1164 0.2532 2.1146 H 0 0 0 0 0 0 0 0 0 10
-1.3355 -3.4208 -0.1580 C 0 0 0 0 0 0 0 0 0 11
-2.4492 -3.4784 -0.1222 H 0 0 0 0 0 0 0 0 0 12
2.3761 -0.8584 -0.1298 O 0 0 0 0 0 0 0 0 0 13
-1.5833 3.8526 0.2212 H 0 0 0 0 0 0 0 0 0 14
-0.5119 3.1638 -1.9255 H 0 0 0 0 0 0 0 0 0 15
0.7566 1.0171 -2.0568 H 0 0 0 0 0 0 0 0 0 16
-1.3789 2.4013 2.2412 H 0 0 0 0 0 0 0 0 0 17
-1.2763 -1.5025 0.8888 H 0 0 0 0 0 0 0 0 0 18
-1.2829 -1.3787 -0.9372 H 0 0 0 0 0 0 0 0 0 19
-0.9090 -4.0092 0.6892 H 0 0 0 0 0 0 0 0 0 20
-0.9741 -3.8705 -1.1135 H 0 0 0 0 0 0 0 0 0 21
1 11 1 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
1 18 1 0 0 0
2 3 1 0 0 0
3 13 1 0 0 0
3 4 1 0 0 0
4 9 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
6 15 1 0 0 0
6 7 1 0 0 0
7 8 1 0 0 0
7 14 1 0 0 0
8 9 1 0 0 0
8 17 1 0 0 0
9 10 1 0 0 0
11 12 1 0 0 0
11 21 1 0 0 0
11 20 1 0 0 0
M END
##$PEAKS=
##SOLVENT NAME=
##NPOINTS=6645
##FIRSTX=2001.49072266
##LASTX=-99.95281982
##MAXX=2001.49072266
##MINX=-99.95281982
##MAXY=1030.14850000000
##MINY=-8.02694921875
##XFACTOR=1.0000000000
##YFACTOR=0.0321921424866
##FIRSTY=-3.08232861328
##DELTAX=-0.31629193
##XUNITS=HZ
##YUNITS=ARBITRARY UNITS
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##END=$$ End of the data block
##TITLE=Ethyl benzoate C-NMR $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATE=01/02/2002 18:10:55
##DATA TYPE=NMR SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=3
##ORIGIN=Department of Chemistry, UWI, JAMAICA
##OWNER=Prof. Robert Lancashire
##.OBSERVE FREQUENCY=50.323
##.ACQUISITION TIME=0.855
##.ZERO FILL=0
##.SHIFT REFERENCE=INTERNAL, ,11874, 0.0043
##.OBSERVE NUCLEUS=^13C
##.ACQUISITION MODE=SEQUENTIAL
##SPECTROMETER/DATA SYSTEM=??
##$MODELS=
ethylbenzoate
RLDSViewer 3D 0
21 21 0 0 0 0 0 0 0 0999 V2000
-0.9119 -1.9740 -0.0620 C 0 0 0 0 0 0 0 0 0 1
0.5222 -1.9740 -0.0620 O 0 0 0 0 0 0 0 0 0 2
1.1516 -0.7541 -0.0620 C 0 0 0 0 0 0 0 0 0 3
0.3712 0.4972 0.0136 C 0 0 0 0 0 0 0 0 0 4
0.2723 1.3177 -1.1151 C 0 0 0 0 0 0 0 0 0 5
-0.4322 2.5188 -1.0379 C 0 0 0 0 0 0 0 0 0 6
-1.0286 2.9040 0.1627 C 0 0 0 0 0 0 0 0 0 7
-0.9161 2.0926 1.2923 C 0 0 0 0 0 0 0 0 0 8
-0.2156 0.8896 1.2219 C 0 0 0 0 0 0 0 0 0 9
-0.1164 0.2532 2.1146 H 0 0 0 0 0 0 0 0 0 10
-1.3355 -3.4208 -0.1580 C 0 0 0 0 0 0 0 0 0 11
-2.4492 -3.4784 -0.1222 H 0 0 0 0 0 0 0 0 0 12
2.3761 -0.8584 -0.1298 O 0 0 0 0 0 0 0 0 0 13
-1.5833 3.8526 0.2212 H 0 0 0 0 0 0 0 0 0 14
-0.5119 3.1638 -1.9255 H 0 0 0 0 0 0 0 0 0 15
0.7566 1.0171 -2.0568 H 0 0 0 0 0 0 0 0 0 16
-1.3789 2.4013 2.2412 H 0 0 0 0 0 0 0 0 0 17
-1.2763 -1.5025 0.8888 H 0 0 0 0 0 0 0 0 0 18
-1.2829 -1.3787 -0.9372 H 0 0 0 0 0 0 0 0 0 19
-0.9090 -4.0092 0.6892 H 0 0 0 0 0 0 0 0 0 20
-0.9741 -3.8705 -1.1135 H 0 0 0 0 0 0 0 0 0 21
1 11 1 0 0 0
1 2 1 0 0 0
1 19 1 0 0 0
1 18 1 0 0 0
2 3 1 0 0 0
3 13 1 0 0 0
3 4 1 0 0 0
4 9 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
6 15 1 0 0 0
6 7 1 0 0 0
7 8 1 0 0 0
7 14 1 0 0 0
8 9 1 0 0 0
8 17 1 0 0 0
9 10 1 0 0 0
11 12 1 0 0 0
11 21 1 0 0 0
11 20 1 0 0 0
M END
##$PEAKS=
##SOLVENT NAME=
##NPOINTS=11874
##FIRSTX=10064.94726562
##LASTX=0.21533203
##MAXX=10064.94726562
##MINX=0.21533203
##MAXY=1818.5555200000000
##MINY=-23.7548800000000
##XFACTOR=1.0000000000
##YFACTOR=0.056829858398437
##FIRSTY=-2.5005137500000
##DELTAX=-0.84769917
##XUNITS=HZ
##YUNITS=ARBITRARY UNITS
##XYDATA=(X++(Y..Y))
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