PENTAERYTHRITOL TETRABENZOATE(4196-86-5) IR2
Product NamePENTAERYTHRITOL TETRABENZOATE
CAS4196-86-5
Molecular FormulaC33H28O8
Molecular Weight552.57
InChIInChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKey MINJAOUGXYRTEI-UHFFFAOYSA-N
SmilesC(OC(=O)C1=CC=CC=C1)C(COC(=O)C1=CC=CC=C1)(COC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1
-
MassMS-IW-7469 pentaerythritol tetrabenzoate C33H28O8 (Mass of molecular ion: 552)
Source Temperature: 180 °C Sample Temperature: 210 °C Direct, 75 eV
51.0 1.2 77.0 11.6 78.0 1.7 82.0 4.6 105.0 100.0 106.0 8.1 158.0 3.4 176.0 11.7 177.0 1.4 186.0 1.7 204.0 11.9 205.0 1.6 227.0 3.3 325.0 2.2
400 MHz in CDCl3
-
1H NMR 399.65 MHz C33 H28 O8 0.039 g : 0.5 ml CDCl3 pentaerythritol tetrabenzoate 
Assign. Shift(ppm)
A 8.011 B 7.547 C 7.394 D 4.720
Hz ppm Int.3207.64 8.027 63 3206.05 8.023 339 3205.57 8.021 292 3204.71 8.019 457 3199.58 8.006 127 3197.63 8.002 481 3196.29 7.998 457 3025.88 7.572 61 3024.66 7.569 117 3023.32 7.565 73 3018.92 7.554 84 3017.09 7.550 261 3015.38 7.546 101 3010.99 7.535 110 3009.64 7.531 191 3008.42 7.528 106 2965.09 7.420 68 2963.50 7.416 314 2962.04 7.412 146 2955.44 7.396 467 2949.83 7.382 99 2948.12 7.377 249 1886.35 4.721 1000
in CDCl3
KBr disc
nujol mull
