| SpectraBase Compound ID | 89fmXfFNpWo |
|---|---|
| InChI | InChI=1S/35C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;4*1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;4*1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;6*1-16-9-8-12-19(15-16)23-26(22,24-20-13-6-4-10-17(20)2)25-21-14-7-5-11-18(21)3;3*1-16-10-12-19(13-11-16)23-26(22,24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;3*1-16-12-14-19(15-13-16)23-26(22,24-20-10-6-4-8-17(20)2)25-21-11-7-5-9-18(21)3;6*1-16-8-6-11-19(14-16)23-26(22,24-20-12-7-9-17(2)15-20)25-21-13-5-4-10-18(21)3;4*1-16-11-13-19(14-12-16)23-26(22,24-20-9-6-7-17(2)15-20)25-21-10-5-4-8-18(21)3;2*1-16-7-11-19(12-8-16)23-26(22,24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21;2*1-16-8-12-19(13-9-16)23-26(22,24-20-14-10-17(2)11-15-20)25-21-7-5-4-6-18(21)3/h35*4-15H,1-3H3 |
| InChIKey | XTXAIMOCHNOLAR-UHFFFAOYSA-N |
| Mol Weight | 368.37 g/mol |
| Molecular Formula | C21H21O4P |
| Exact Mass | 368.117746 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GWQKLrhFUoa |
|---|---|
| Name | Tricresyl phosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 368.117746150 u |
| Formula | C21H21O4P |
| InChI | InChI=1S/35C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;4*1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;4*1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;6*1-16-9-8-12-19(15-16)23-26(22,24-20-13-6-4-10-17(20)2)25-21-14-7-5-11-18(21)3;3*1-16-10-12-19(13-11-16)23-26(22,24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;3*1-16-12-14-19(15-13-16)23-26(22,24-20-10-6-4-8-17(20)2)25-21-11-7-5-9-18(21)3;6*1-16-8-6-11-19(14-16)23-26(22,24-20-12-7-9-17(2)15-20)25-21-13-5-4-10-18(21)3;4*1-16-11-13-19(14-12-16)23-26(22,24-20-9-6-7-17(2)15-20)25-21-10-5-4-8-18(21)3;2*1-16-7-11-19(12-8-16)23-26(22,24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21;2*1-16-8-12-19(13-9-16)23-26(22,24-20-14-10-17(2)11-15-20)25-21-7-5-4-6-18(21)3/h35*4-15H,1-3H3 |
| InChIKey | XTXAIMOCHNOLAR-UHFFFAOYSA-N |
| Molecular Weight | 368.369 g/mol |
| Nominal Mass | 368 u |
| SMILES | CC=1C=C(OP(OC=2C(=CC=CC2)C)(=O)OC2=C(C=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C=C(C=CC2)C)(=O)OC2=C(C=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C=CC(=CC2)C)(=O)OC2=C(C=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C=CC=C(C2)C)(=O)OC2=C(C=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C=CC=CC2C)(=O)OC2=C(C=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C(=CC=CC2)C)(=O)OC2=CC(=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C=C(C=CC2)C)(=O)OC2=CC(=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C=CC(=CC2)C)(=O)OC2=CC(=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C=CC=C(C2)C)(=O)OC2=CC(=CC=C2)C)C=CC1.CC=1C=C(OP(OC=2C(=CC=CC2)C)(=O)OC2=CC=C(C=C2)C)C=CC1.CC=1C=C(OP(OC=2C=C(C=CC2)C)(=O)OC2=CC=C(C=C2)C)C=CC1.CC=1C=C(OP(OC=2C=CC(=CC2)C)(=O)OC2=CC=C(C=C2)C)C=CC1.CC=1C=C(OP(OC=2C(=CC=CC2)C)(=O)OC2=CC=CC(=C2)C)C=CC1.CC=1C=C(OP(OC=2C=C(C=CC2)C)(=O)OC2=CC=CC(=C2)C)C=CC1.CC=1C=C(OP(OC=2C(=CC=CC2)C)(=O)OC2=CC=CC=C2C)C=CC1.CC=1C=CC=CC1OP(OC=1C(=CC=CC1)C)(=O)OC1=C(C=CC=C1)C.CC=1C=CC=CC1OP(OC=1C=C(C=CC1)C)(=O)OC1=C(C=CC=C1)C.CC=1C=CC=CC1OP(OC=1C=CC(=CC1)C)(=O)OC1=C(C=CC=C1)C.CC=1C=CC=CC1OP(OC=1C=CC=CC1C)(=O)OC1=C(C=CC=C1)C.CC=1C=CC=CC1OP(OC=1C(=CC=CC1)C)(=O)OC1=CC=C(C=C1)C.CC=1C=CC=CC1OP(OC=1C=C(C=CC1)C)(=O)OC1=CC=C(C=C1)C.CC=1C=CC=CC1OP(OC=1C=CC(=CC1)C)(=O)OC1=CC=C(C=C1)C.CC=1C=CC=CC1OP(OC=1C(=CC=CC1)C)(=O)OC1=CC=CC(=C1)C.CC=1C=CC=CC1OP(OC=1C=C(C=CC1)C)(=O)OC1=CC=CC(=C1)C.CC=1C=CC=CC1OP(OC=1C(=CC=CC1)C)(=O)OC1=CC=CC=C1C.CC=1C(=CC=CC1)OP(OC=1C(=CC=CC1)C)(=O)OC1=CC=C(C=C1)C.CC=1C(=CC=CC1)OP(OC=1C=C(C=CC1)C)(=O)OC1=CC=C(C=C1)C.CC=1C(=CC=CC1)OP(OC=1C=CC(=CC1)C)(=O)OC1=CC=C(C=C1)C.CC=1C(=CC=CC1)OP(OC=1C(=CC=CC1)C)(=O)OC1=CC=CC(=C1)C.CC=1C(=CC=CC1)OP(OC=1C=C(C=CC1)C)(=O)OC1=CC=CC(=C1)C.CC=1C(=CC=CC1)OP(OC=1C(=CC=CC1)C)(=O)OC1=CC=CC=C1C.CC1=CC(=CC=C1)OP(OC=1C=C(C=CC1)C)(=O)OC1=CC=C(C=C1)C.CC1=CC(=CC=C1)OP(OC=1C=CC(=CC1)C)(=O)OC1=CC=C(C=C1)C.CC1=CC(=CC=C1)OP(OC=1C=C(C=CC1)C)(=O)OC1=CC=CC(=C1)C.CC=1C=CC(=CC1)OP(OC=1C=CC(=CC1)C)(=O)OC1=CC=C(C=C1)C |