cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vpxmmgnsvhnfjc-uhfffaoysa-n.1
title: C24H20Br2O4
title: InChI=1S/C24H20Br2O4/c1-29-23(27)17-7-9-21(19(11-17)13-25)15-3-5-16(6-4-15)22-10-8-18(24(28)30-2)12-20(22)14-26/h3-12H,13-14H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C24H20Br2O4/c1-29-23(27)17-7-9-21(19(11-17)13-25)15-3-5-16(6-4-15)22-10-8-18(24(28)30-2)12-20(22)14-26/h3-12H,13-14H2,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vpxmmgnsvhnfjc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H20Br2O4/c1-29-23(27)17-7-9-21(19(11-17)13-25)15-3-5-16(6-4-15)22-10-8-18(24(28)30-2)12-20(22)14-26/h3-12H,13-14H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.25 (d, 2H, J = 1.5 Hz, CH), 8.04 (dd, 2H, J = 8.0 Hz, J = 1.5 Hz, CH), 7.58 (s, 4H, CH), 7.41 (d, 2H, J = 8.0 Hz, CH), 4.53 (s, 4H, ArCH2Br), 3.97 (s, 6H, CO2CH3).
DOI: 10.14272/vpxmmgnsvhnfjc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H20Br2O4/c1-29-23(27)17-7-9-21(19(11-17)13-25)15-3-5-16(6-4-15)22-10-8-18(24(28)30-2)12-20(22)14-26/h3-12H,13-14H2,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 180 °C): 534/532/530 (27/54/27) [M]+, 452 (4) [M–Br]+, 371 (100) [M–Br–Br]+. HRMS–EI (m/z): [M]+ calcd for C22H22O4Br2, 531.9879; found, 531.9877.
DOI: 10.14272/vpxmmgnsvhnfjc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H20Br2O4/c1-29-23(27)17-7-9-21(19(11-17)13-25)15-3-5-16(6-4-15)22-10-8-18(24(28)30-2)12-20(22)14-26/h3-12H,13-14H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 166.5 (2C, CO2CH3), 145.9 (2C, Cq), 139.2 (2C, Cq), 135.9 (2C, Cq), 132.5 (2C, CH), 130.9 (2C, CH), 130.2 (2C, Cq), 129.7 (2C, CH), 129.0 (4C, CH), 52.5 (2C, CO2CH3), 31.4 (2C, CH2Br).
DOI: 10.14272/vpxmmgnsvhnfjc-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C24H20Br2O4/c1-29-23(27)17-7-9-21(19(11-17)13-25)15-3-5-16(6-4-15)22-10-8-18(24(28)30-2)12-20(22)14-26/h3-12H,13-14H2,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C22H22O4Br2, 531.9879; found, 531.9877.
DOI: 10.14272/fhmqaxzfavemqd-uhfffaoysa-n.1
title: C54H50O4
title: InChI=1S/C54H50O4/c1-31-27-49(51-29-33(3)47(25-37(51)7)41-15-19-43(20-16-41)53(55)57-9)35(5)23-45(31)39-11-13-40(14-12-39)46-24-36(6)50(28-32(46)2)52-30-34(4)48(26-38(52)8)42-17-21-44(22-18-42)54(56)58-10/h11-30H,1-10H3

description: This dataset contains experimental data from a sample (InChI=1S/C54H50O4/c1-31-27-49(51-29-33(3)47(25-37(51)7)41-15-19-43(20-16-41)53(55)57-9)35(5)23-45(31)39-11-13-40(14-12-39)46-24-36(6)50(28-32(46)2)52-30-34(4)48(26-38(52)8)42-17-21-44(22-18-42)54(56)58-10/h11-30H,1-10H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/fhmqaxzfavemqd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C54H50O4/c1-31-27-49(51-29-33(3)47(25-37(51)7)41-15-19-43(20-16-41)53(55)57-9)35(5)23-45(31)39-11-13-40(14-12-39)46-24-36(6)50(28-32(46)2)52-30-34(4)48(26-38(52)8)42-17-21-44(22-18-42)54(56)58-10/h11-30H,1-10H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.13–8.11 (m, 4H, CH), 7.50–7.48 (m, 4H, CH), 7.47 (s, 4H, CH), 7.24 (s, 2H, CH), 7.16 (s, 2H, CH), 7.11 (s, 2H, CH), 7.09 (s, 2H, CH), 3.96 (s, 6H, CO2CH3), 2.36 (s, 6H, ArCH3), 2.28 (s, 6H, ArCH3), 2.16 (s, 12H, ArCH3).
DOI: 10.14272/fhmqaxzfavemqd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C54H50O4/c1-31-27-49(51-29-33(3)47(25-37(51)7)41-15-19-43(20-16-41)53(55)57-9)35(5)23-45(31)39-11-13-40(14-12-39)46-24-36(6)50(28-32(46)2)52-30-34(4)48(26-38(52)8)42-17-21-44(22-18-42)54(56)58-10/h11-30H,1-10H3

description: dataset for mass spectrometry (MS) FAB (m/z): 762 [M]+. HRMS–EI (m/z): [M]+ calcd for C54H50O4, 762.3709; found, 762.3707.
DOI: 10.14272/fhmqaxzfavemqd-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C54H50O4/c1-31-27-49(51-29-33(3)47(25-37(51)7)41-15-19-43(20-16-41)53(55)57-9)35(5)23-45(31)39-11-13-40(14-12-39)46-24-36(6)50(28-32(46)2)52-30-34(4)48(26-38(52)8)42-17-21-44(22-18-42)54(56)58-10/h11-30H,1-10H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C54H50O4, 762.3709; found, 762.3707.
DOI: 10.14272/fhmqaxzfavemqd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C54H50O4/c1-31-27-49(51-29-33(3)47(25-37(51)7)41-15-19-43(20-16-41)53(55)57-9)35(5)23-45(31)39-11-13-40(14-12-39)46-24-36(6)50(28-32(46)2)52-30-34(4)48(26-38(52)8)42-17-21-44(22-18-42)54(56)58-10/h11-30H,1-10H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.3 (2C, CO2CH3), 147.0 (2C, Cq), 141.2 (2C, Cq), 140.6 (2C, Cq), 140.4 (2C, Cq), 140.3 (2C, Cq), 139.7 (2C, Cq), 133.6 (2C, Cq), 133.3 (2C, Cq), 132.5 (2C, Cq), 132.3 (2C, Cq), 131.8 (2C, CH), 131.6 (2C, CH), 131.5 (2C, CH), 131.1 (2C, CH), 129.6 (4C, CH), 129.5 (4C, CH), 129.1 (4C, CH), 128.7 (2C, Cq), 52.3 (2C, CO2CH3), 20.2 (2C, ArCH3), 20.1 (2C, ArCH3), 19.6 (4C, ArCH3).
DOI: 10.14272/bubsijrfjqkisg-uhfffaoysa-n.1
title: C40H38O4
title: InChI=1S/C40H38O4/c1-23-19-35(25(3)17-33(23)29-9-13-31(14-10-29)39(41)43-7)37-21-28(6)38(22-27(37)5)36-20-24(2)34(18-26(36)4)30-11-15-32(16-12-30)40(42)44-8/h9-22H,1-8H3

description: This dataset contains experimental data from a sample (InChI=1S/C40H38O4/c1-23-19-35(25(3)17-33(23)29-9-13-31(14-10-29)39(41)43-7)37-21-28(6)38(22-27(37)5)36-20-24(2)34(18-26(36)4)30-11-15-32(16-12-30)40(42)44-8/h9-22H,1-8H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS)
DOI: 10.14272/bubsijrfjqkisg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H38O4/c1-23-19-35(25(3)17-33(23)29-9-13-31(14-10-29)39(41)43-7)37-21-28(6)38(22-27(37)5)36-20-24(2)34(18-26(36)4)30-11-15-32(16-12-30)40(42)44-8/h9-22H,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.12–8.11 (m, 4H, CH), 7.50–7.48 (m, 4H, CH), 7.16 (s, 2H, CH), 7.12 (s, 2H, CH), 7.06–7.05 (m, 2H, CH), 3.96 (s, 6H, CO2CH3), 2.28 (s, 6H, ArCH3), 2.15 (s, 3H, ArCH3), 2.13 (s, 3H, ArCH3), 2.11 (s, 6H, ArCH3).
DOI: 10.14272/bubsijrfjqkisg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H38O4/c1-23-19-35(25(3)17-33(23)29-9-13-31(14-10-29)39(41)43-7)37-21-28(6)38(22-27(37)5)36-20-24(2)34(18-26(36)4)30-11-15-32(16-12-30)40(42)44-8/h9-22H,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.3 (2C, CO2CH3), 147.0 (2C, Cq), 141.4 (Cq), 141.4 (Cq), 140.2 (Cq), 140.2 (Cq), 139.7 (Cq), 139.6 (Cq), 133.7 (Cq), 133.6 (Cq), 133.0 (Cq), 132.9 (Cq), 132.2 (Cq), 132.2 (Cq), 131.8 (CH), 131.7 (CH), 131.1 (2C, CH), 130.9 (CH), 130.8 (CH), 129.6 (4C, CH), 129.5 (4C, CH), 128.6 (2C, Cq), 52.3 (2C, CO2CH3), 20.1 (ArCH3), 20.0 (ArCH3), 19.6 (3C, ArCH3), 19.4 (ArCH3).
DOI: 10.14272/bubsijrfjqkisg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C40H38O4/c1-23-19-35(25(3)17-33(23)29-9-13-31(14-10-29)39(41)43-7)37-21-28(6)38(22-27(37)5)36-20-24(2)34(18-26(36)4)30-11-15-32(16-12-30)40(42)44-8/h9-22H,1-8H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 220 °C): 582 (100) [M]+. HRMS–EI (m/z): [M]+ calcd for C40H38O4, 582.2770; found, 582.2766.
DOI: 10.14272/hcmlousgaxotqx-uhfffaoysa-n.1
title: C52H46O4
title: InChI=1S/C52H46O4/c1-29-25-47(49-27-31(3)45(23-35(49)7)39-13-17-41(18-14-39)51(53)54)33(5)21-43(29)37-9-11-38(12-10-37)44-22-34(6)48(26-30(44)2)50-28-32(4)46(24-36(50)8)40-15-19-42(20-16-40)52(55)56/h9-28H,1-8H3,(H,53,54)(H,55,56)

description: This dataset contains experimental data from a sample (InChI=1S/C52H46O4/c1-29-25-47(49-27-31(3)45(23-35(49)7)39-13-17-41(18-14-39)51(53)54)33(5)21-43(29)37-9-11-38(12-10-37)44-22-34(6)48(26-30(44)2)50-28-32(4)46(24-36(50)8)40-15-19-42(20-16-40)52(55)56/h9-28H,1-8H3,(H,53,54)(H,55,56)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hcmlousgaxotqx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C52H46O4/c1-29-25-47(49-27-31(3)45(23-35(49)7)39-13-17-41(18-14-39)51(53)54)33(5)21-43(29)37-9-11-38(12-10-37)44-22-34(6)48(26-30(44)2)50-28-32(4)46(24-36(50)8)40-15-19-42(20-16-40)52(55)56/h9-28H,1-8H3,(H,53,54)(H,55,56)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 12.96 (s, 2H, CO2H), 8.03 (s, 4H, CH), 7.55 (s, 4H, CH), 7.51 (s, 4H, CH), 7.25 (s, 2H, CH), 7.21 (s, 2H, CH), 7.09 (s, 4H, CH), 2.32 (s, 6H, ArCH3), 2.25 (s, 6H, ArCH3), 2.10 (s, 12H, ArCH3).
DOI: 10.14272/mimfcgsadksmfc-uhfffaoysa-n.1
title: C42H42O4
title: InChI=1S/C42H42O4/c1-25(2)45-41(43)35-17-13-33(14-18-35)39-23-27(5)37(21-29(39)7)31-9-11-32(12-10-31)38-22-30(8)40(24-28(38)6)34-15-19-36(20-16-34)42(44)46-26(3)4/h9-26H,1-8H3

description: This dataset contains experimental data from a sample (InChI=1S/C42H42O4/c1-25(2)45-41(43)35-17-13-33(14-18-35)39-23-27(5)37(21-29(39)7)31-9-11-32(12-10-31)38-22-30(8)40(24-28(38)6)34-15-19-36(20-16-34)42(44)46-26(3)4/h9-26H,1-8H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/mimfcgsadksmfc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C42H42O4/c1-25(2)45-41(43)35-17-13-33(14-18-35)39-23-27(5)37(21-29(39)7)31-9-11-32(12-10-31)38-22-30(8)40(24-28(38)6)34-15-19-36(20-16-34)42(44)46-26(3)4/h9-26H,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.13–8.11 (m, 4H, CH), 7.48–7.46 (m, 4H, CH), 7.44 (s, 4H, CH), 7.26 (s, 2H, CH), 7.18 (s, 2H, CH), 5.30 (hept, 2H, J = 6.5 Hz, CH(CH3)2), 2.37 (s, 6H, ArCH3), 2.30 (s, 6H, ArCH3), 1.41 (d, 12H, J = 6.5 Hz, CH(CH3)2).
DOI: 10.14272/mimfcgsadksmfc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C42H42O4/c1-25(2)45-41(43)35-17-13-33(14-18-35)39-23-27(5)37(21-29(39)7)31-9-11-32(12-10-31)38-22-30(8)40(24-28(38)6)34-15-19-36(20-16-34)42(44)46-26(3)4/h9-26H,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 166.2 (2C, CO2iPr), 146.5 (2C, Cq), 141.3 (2C, Cq), 140.2 (2C, Cq), 140.1 (2C, Cq), 133.0 (4C, Cq), 132.7 (2C, Cq), 132.3 (2C, CH), 131.8 (2C, CH), 129.5 (4C, CH), 129.4 (4C, CH), 129.1 (4C, CH), 68.5 (2C, CH(CH3)2), 22.1 (4C, CH(CH3)2), 20.2 (2C, ArCH3), 20.0 (2C, ArCH3).
DOI: 10.14272/mimfcgsadksmfc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C42H42O4/c1-25(2)45-41(43)35-17-13-33(14-18-35)39-23-27(5)37(21-29(39)7)31-9-11-32(12-10-31)38-22-30(8)40(24-28(38)6)34-15-19-36(20-16-34)42(44)46-26(3)4/h9-26H,1-8H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 220 °C): 611 (48), 610 (100) [M]+. HRMS–EI (m/z): [M]+ calcd for C42H42O4, 610.3083; found, 610.3080.
DOI: 10.14272/mimfcgsadksmfc-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C42H42O4/c1-25(2)45-41(43)35-17-13-33(14-18-35)39-23-27(5)37(21-29(39)7)31-9-11-32(12-10-31)38-22-30(8)40(24-28(38)6)34-15-19-36(20-16-34)42(44)46-26(3)4/h9-26H,1-8H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C42H42O4, 610.3083; found, 610.3080.
DOI: 10.14272/uojcddltvqjpgh-uhfffaoysa-n.1
title: 1,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolanyl)benzene
title: InChI=1S/C18H28B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9-12H,1-8H3

description: This dataset contains experimental data from a sample (4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane, InChI=1S/C18H28B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9-12H,1-8H3). The datasets from the following experiments are available: mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uojcddltvqjpgh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C18H28B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9-12H,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.81 (s, 4H, CH), 1.36 (s, 24H, CH3).
DOI: 10.14272/uojcddltvqjpgh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C18H28B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9-12H,1-8H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 25 °C): 331 (18), 330 (100) [M]+, 329 (52), 315 (72) [M–CH3]+, 314 (32), 273 (30), 272 (16), 245 (24), 244 (92) [MH–OC(CH3)2C(CH3)2]+, 243 (20), 239 (27), 231 (64), 230 (32), 84 (38). HRMS–EI (m/z): [M]+ calcd for C18H28B2O4, 330.2174; found, 330.2167.
DOI: 10.14272/uojcddltvqjpgh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane)
title: InChI=1S/C18H28B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9-12H,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 133.9 (4C, CH), 131.9 (2C, Cq), 83.8 (4C, Cq), 24.8 (8C, CH3).
DOI: 10.14272/bvwznesrmmdvas-uhfffaoysa-n.1
title: 1-bromo-4-[4-(4-bromo-2,5-dimethylphenyl)phenyl]-2,5-dimethylbenzene
title: InChI=1S/C22H20Br2/c1-13-11-21(23)15(3)9-19(13)17-5-7-18(8-6-17)20-10-16(4)22(24)12-14(20)2/h5-12H,1-4H3

description: This dataset contains experimental data from a sample (1-bromo-4-[4-(4-bromo-2,5-dimethylphenyl)phenyl]-2,5-dimethylbenzene, InChI=1S/C22H20Br2/c1-13-11-21(23)15(3)9-19(13)17-5-7-18(8-6-17)20-10-16(4)22(24)12-14(20)2/h5-12H,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/bvwznesrmmdvas-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-bromo-4-[4-(4-bromo-2,5-dimethylphenyl)phenyl]-2,5-dimethylbenzene)
title: InChI=1S/C22H20Br2/c1-13-11-21(23)15(3)9-19(13)17-5-7-18(8-6-17)20-10-16(4)22(24)12-14(20)2/h5-12H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.49 (s, 2H, CH), 7.34 (s, 4H, CH), 7.17 (s, 2H, CH), 2.42 (s, 6H, ArCH3), 2.29 (s, 6H, ArCH3).
DOI: 10.14272/bvwznesrmmdvas-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-bromo-4-[4-(4-bromo-2,5-dimethylphenyl)phenyl]-2,5-dimethylbenzene)
title: InChI=1S/C22H20Br2/c1-13-11-21(23)15(3)9-19(13)17-5-7-18(8-6-17)20-10-16(4)22(24)12-14(20)2/h5-12H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 140.7 (2C, Cq), 139.6 (2C, Cq), 135.0 (2C, Cq), 134.7 (2C, Cq), 133.8 (2C, CH), 132.1 (2C, CH), 128.8 (4C, CH), 123.6 (2C, Cq), 22.3 (2C, ArCH3), 19.8 (2C, ArCH3).
DOI: 10.14272/bvwznesrmmdvas-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-bromo-4-[4-(4-bromo-2,5-dimethylphenyl)phenyl]-2,5-dimethylbenzene)
title: InChI=1S/C22H20Br2/c1-13-11-21(23)15(3)9-19(13)17-5-7-18(8-6-17)20-10-16(4)22(24)12-14(20)2/h5-12H,1-4H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 446 (4) – 444 (9) – 442 (4) [M]+, 368 (95), 366 (100). HRMS–EI (m/z): [M]+ calcd for C22H20Br2, 441.9232; found, 441.9230.
DOI: 10.14272/bvwznesrmmdvas-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1-bromo-4-[4-(4-bromo-2,5-dimethylphenyl)phenyl]-2,5-dimethylbenzene)
title: InChI=1S/C22H20Br2/c1-13-11-21(23)15(3)9-19(13)17-5-7-18(8-6-17)20-10-16(4)22(24)12-14(20)2/h5-12H,1-4H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C22H20Br2, 441.9232; found, 441.9230.
DOI: 10.14272/lygyimcbjyuiqt-uhfffaoysa-n.1
title: methyl 4-[4-(4-methoxycarbonyl-2-methylphenyl)-2,5-dimethylphenyl]-3-methylbenzoate
title: InChI=1S/C26H26O4/c1-15-11-19(25(27)29-5)7-9-21(15)23-13-18(4)24(14-17(23)3)22-10-8-20(12-16(22)2)26(28)30-6/h7-14H,1-6H3

description: This dataset contains experimental data from a sample (methyl 4-[4-(4-methoxycarbonyl-2-methylphenyl)-2,5-dimethylphenyl]-3-methylbenzoate, InChI=1S/C26H26O4/c1-15-11-19(25(27)29-5)7-9-21(15)23-13-18(4)24(14-17(23)3)22-10-8-20(12-16(22)2)26(28)30-6/h7-14H,1-6H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/lygyimcbjyuiqt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-[4-(4-methoxycarbonyl-2-methylphenyl)-2,5-dimethylphenyl]-3-methylbenzoate)
title: InChI=1S/C26H26O4/c1-15-11-19(25(27)29-5)7-9-21(15)23-13-18(4)24(14-17(23)3)22-10-8-20(12-16(22)2)26(28)30-6/h7-14H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.97 (s, 2H, CH), 7.91 (d, 2H, J = 8.0 Hz, CH), 7.25 (dd, 2H, J = 8.0 Hz, J = 1.5 Hz, CH), 6.98 (d, 2H, J = 8.5 Hz, CH), 3.94 (s, 6H, CO2CH3), 2.17 (s, 3H, ArCH3), 2.16 (s, 3H, ArCH3), 2.01 (s, 6H, ArCH3).
DOI: 10.14272/lygyimcbjyuiqt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-[4-(4-methoxycarbonyl-2-methylphenyl)-2,5-dimethylphenyl]-3-methylbenzoate)
title: InChI=1S/C26H26O4/c1-15-11-19(25(27)29-5)7-9-21(15)23-13-18(4)24(14-17(23)3)22-10-8-20(12-16(22)2)26(28)30-6/h7-14H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.4 (2C, CO2CH3), 146.5 (2C, Cq), 140.0 (2C, Cq), 136.5 (2C, Cq), 132.7 (2C, Cq), 131.2 (2C, CH), 130.4 (2C, CH), 129.7 (2C, CH), 129.1 (2C, Cq), 127.0 (2C, CH), 52.2 (2C, CO2CH3), 20.0 (ArCH3), 19.9 (ArCH3), 19.3 (2C, ArCH3).
DOI: 10.14272/lygyimcbjyuiqt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 4-[4-(4-methoxycarbonyl-2-methylphenyl)-2,5-dimethylphenyl]-3-methylbenzoate)
title: InChI=1S/C26H26O4/c1-15-11-19(25(27)29-5)7-9-21(15)23-13-18(4)24(14-17(23)3)22-10-8-20(12-16(22)2)26(28)30-6/h7-14H,1-6H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 150 °C): 402 (100) [M]+, 387 (15) [M–CH3]+, 371 (23) [M–OCH3]+, 343 (13) [M–CO2CH3]+. HRMS–EI (m/z): [M]+ calcd for C26H26O4, 402.1831; found, 402.1827.
DOI: 10.14272/lygyimcbjyuiqt-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 4-[4-(4-methoxycarbonyl-2-methylphenyl)-2,5-dimethylphenyl]-3-methylbenzoate)
title: InChI=1S/C26H26O4/c1-15-11-19(25(27)29-5)7-9-21(15)23-13-18(4)24(14-17(23)3)22-10-8-20(12-16(22)2)26(28)30-6/h7-14H,1-6H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C26H26O4, 402.1831; found, 402.1827.
DOI: 10.14272/fwcfzcxasguomh-uhfffaoysa-n.2
title: methyl 4-(4-methoxycarbonylphenyl)-3-(2-trimethylsilylethynyl)benzoate
title: InChI=1S/C21H22O4Si/c1-24-20(22)16-8-6-15(7-9-16)19-11-10-18(21(23)25-2)14-17(19)12-13-26(3,4)5/h6-11,14H,1-5H3

description: This dataset contains experimental data from a sample (methyl 4-(4-methoxycarbonylphenyl)-3-(2-trimethylsilylethynyl)benzoate, InChI=1S/C21H22O4Si/c1-24-20(22)16-8-6-15(7-9-16)19-11-10-18(21(23)25-2)14-17(19)12-13-26(3,4)5/h6-11,14H,1-5H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS) mass spectrometry (MS)
DOI: 10.14272/fwcfzcxasguomh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-(4-methoxycarbonylphenyl)-3-(2-trimethylsilylethynyl)benzoate)
title: InChI=1S/C21H22O4Si/c1-24-20(22)16-8-6-15(7-9-16)19-11-10-18(21(23)25-2)14-17(19)12-13-26(3,4)5/h6-11,14H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.1 (CO2CH3), 166.3 (CO2CH3), 147.1 (Cq), 144.0 (Cq), 134.9 (CH), 129.8 (Cq), 129.7 (CH), 129.6 (CH), 129.6 (Cq), 129.5 (2C, CH), 129.3 (2C, CH), 122.0 (Cq), 103.2 (ArC≡CTMS), 99.5 (ArC≡CTMS), 52.5 (CO2CH3), 52.4 (CO2CH3), –0.3 (3C, Si(CH3)3). Impurities: the spectrum contains impurities of about 10% (according to 1H NMR data).
DOI: 10.14272/fwcfzcxasguomh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 4-(4-methoxycarbonylphenyl)-3-(2-trimethylsilylethynyl)benzoate)
title: InChI=1S/C21H22O4Si/c1-24-20(22)16-8-6-15(7-9-16)19-11-10-18(21(23)25-2)14-17(19)12-13-26(3,4)5/h6-11,14H,1-5H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 366 (83) [M]+, 351 (100) [M–CH3]+, 335 (12) [M–OCH3]+, 269 (13) [M–C≡CSiMe3]+.
DOI: 10.14272/fwcfzcxasguomh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-(4-methoxycarbonylphenyl)-3-(2-trimethylsilylethynyl)benzoate)
title: InChI=1S/C21H22O4Si/c1-24-20(22)16-8-6-15(7-9-16)19-11-10-18(21(23)25-2)14-17(19)12-13-26(3,4)5/h6-11,14H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.26 (d, 1H, J = 1.5 Hz, CH), 8.10–8.09 (m, 2H, CH), 8.03 (dd, 1H, J = 8.0 Hz, J = 1.5 Hz, CH), 7.71–7.70 (m, 2H, CH), 7.45 (d, 1H, J = 8.0 Hz, CH), 3.96 (s, 3H, CO2CH3), 3.95 (s, 3H, CO2CH3), 0.14 (s, 9H, Si(CH3)3). Impurities: the spectrum contains impurities of about 10%.
DOI: 10.14272/fwcfzcxasguomh-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 4-(4-methoxycarbonylphenyl)-3-(2-trimethylsilylethynyl)benzoate)
title: InChI=1S/C21H22O4Si/c1-24-20(22)16-8-6-15(7-9-16)19-11-10-18(21(23)25-2)14-17(19)12-13-26(3,4)5/h6-11,14H,1-5H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C21H22SiO4, 366.1282; found, 366.1280.
DOI: 10.14272/fwcfzcxasguomh-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (methyl 4-(4-methoxycarbonylphenyl)-3-(2-trimethylsilylethynyl)benzoate)
title: InChI=1S/C21H22O4Si/c1-24-20(22)16-8-6-15(7-9-16)19-11-10-18(21(23)25-2)14-17(19)12-13-26(3,4)5/h6-11,14H,1-5H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 367 (22), 366 (73) [M]+, 352 (29), 351 (100) [M–CH3]+, 335 (14) [M–OCH3]+, 321 (24), 304 (19), 273 (25), 269 (1) [M–C≡CSiMe3]+, 233 (18), 189 (12), 160 (17).