Characterization Template - Proton NMR
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Compound
ChemSpider ID | |
*#Name of Compound mol file | E&Z_rac-1-(2-((1S,2R)-4,4-Bis(methoxymethyl)-2-((E)-prop-1-enyl)cyclopentyl)ethylsulfonyl)benzene .mol |
Description and Tags
Description | |
Tags (separated by comma) |
Identifiers
*Chemical Name | rac-1-(2-((1S,2R)-4,4-Bis(methoxymethyl)-2-((E)-prop-1-enyl)cyclopentyl)ethylsulfonyl)benzene and rac-1-(2-((1S,2R)-4,4-bis(methoxymethyl)-2-((Z)-prop-1-enyl)cyclopentyl)ethylsulfonyl)-benzene |
Common Name | |
Synonym |
Spectra
*#Spectrum jcamp file | *Spectrum Type | Comments | OpenData | Image or PDF | |
Spectrum 1 | H NMR 5.46 .jdx |
H NMR | 1H NMR (400 MHz, CDCl3): δ (ppm) = 7.990 – 7.915 (2H, m, Ho-Ph minor), 7.896 – 7.866 (2H, m, Ho-Ph major), 7.670 – 7.634 (1H, m, Hp-Ph minor), 7.651 (1H, t, J = 7.5 Hz, Hp-Ph minor), 7.597 – 7.543 (2H, m, Hm-Ph minor), 7.562 (2H, t, J = 7.5 Hz, Hm-Ph minor), 5.471 – 5.326 (1H, m, H11 minor), 5.368 (1H, dq, J = 15.1, 6.5 Hz, H11 major), 5.180 – 5.075 (1H, m, H11 minor), 5.150 (1H, fs ddq, J = 15.1, 8.0, 1.0 Hz, H10 major), 3.319 (6H, s, H1 minor), 3.289 (6H, s, H1major), 3.214 – 3.035 (10H, m, H2 major + minor + H9 minor), 3.072 (2H, dd, J = 9.0, 7.5 Hz, H9 major), 2.400 (1H, m, H7 minor), 2.033 – 1.816 (2H, m, H7 major + H), 1.781 – 1.655 (4H, m), 1.609 (3H, dd, J = 6.5, 1.5 Hz, H12 major), 1.558 (3H, dd, J = 7.0, 1.7 Hz, H12 minor), 1.534 – 1.382 (3H, m), 1.318 – 1.117 (4H, m), 1.033 (1H, dd, J = 13.1, 11.0 Hz, Hminor), 0.974 (1H, dd, J = 13.1, 11.0 Hz, Hmajor). | Y | H NMR 5.46 .pdf |
Spectrum 2 | C NMR 5.46 .jdx |
C NMR |
13C NMR (100.5 MHz, CDCl3): δ (ppm) = 139.27 (Ci-Ph major), 139.21 (Ci-Ph minor), 133.54 (CHp-Ph/10 major), 133.54 (CHp-Ph/10 minor), 133.52 (CHp-Ph/10 major), 133.34 (CHp-Ph/10 minor), 129.16 (4CHm-Ph major + minor), 127.99 (4CHo-Ph major + minor), 125.81 (CH11 major), 124.87 (CH11 minor), 77.75 (CH22 minor), 77.71 (CH22 major), 77.67 (2CH22 major + minor), 59.18 (4CH31 major + minor), 55.32 (CH29 minor), 55.24 (CH29 major), 49.31 (CH7 major), 45.73 (C3 minor), 45.39 (C3 major), 44.61 (CH7 minor), 43.74 (CH6 major), 43.42 (CH6 minor), 39.84 (CH24/5 major), 39.75 (CH24/5 minor), 38.59 (CH24/5 minor), 38.43 (CH24/5 major), 26.60 (CH28 minor), 26.25 (CH28 major), 17.88 (CH312 major), 13.24 (CH312 minor). |
Y | C NMR 5.46 .pdf |
Spectrum 3 | C NMR DEPT 135 5.46 .jdx |
C NMR | DEPT 135 | Y | C NMR DEPT135 5.46 .pdf |
Spectrum 4 | C NMR DEPT15 5.46 .jdx |
C NMR |
DEPT 15 |
Y | C NMR DEPT15 5.46 .pdf |
Spectrum 5 | 2D NMR 1H-1H COSY | 1H-1H COSY | Y | 2D NMR COSY1H 5.46 .pdf |
|
Spectrum 6 | 2D NMR 13C-1H HMQC | 13C-1H HMQC | Y | 2D NMR HMQC 13C-1H 5.46 .pdf |
|
Spectrum 7 | Electron Impact | HRMS (EI): Found: [M – MeOH]+, 334.1597. [C19H26O3S]+ requires: 334.1603 | Y | HREI.JPG |
|
Spectrum 8 | Electron Impact | LRMS (EI): m/z: 334 ([M – MeOH]+, 3%), 289 ([M – Ph]+, 20%), 192 (29%), 160 (100%). | Y | LR.JPG |
|
Spectrum 9 | Infrared | IR (thin film): = 2922 (m), 2865 (m), 2824 (m), 1448 (s), 1308 (s), 1138 (s), 1107 (s), 1085 (s), 968 (s), 729 (s), 684 (s), 533 (s) cm–1 | Y | IR.JPG |
|
Spectrum 10 |
Properties
Experimental Physico-chemical Properties
Property | Value | Unit | Comments |
Experimental Boiling Point | |||
Experimental Flash Point | |||
Experimental Freezing Point | |||
Experimental Gravity | |||
Experimental Ionization Potent | |||
Experimental LogP | |||
Experimental Melting Point | |||
Experimental Optical Rotation | |||
Experimental Refraction Index | |||
Experimental Solubility | |||
Experimental Vapor Pressure | |||
Non Water Solubility | |||
Non Water Solubility |
Spectroscopy
Property | Value | Unit | Comments |
Lambda Max |
Miscellaneous
Property | Value | Unit | Comments |
Appearance | Pale yellow oil | ||
Bio Activity | |||
Chemical Class | |||
Compound Source | |||
Drug Status | |||
Exposure Limits | |||
Exposure Limits Niosh Rel | |||
Exposure Routes | |||
First-Aid | |||
Incompatability | |||
Personal Protection | |||
Safety | |||
Stability | |||
Symptoms | |||
Target Organs | |||
Therapeutical Effect | |||
Toxicity |
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Compound
ChemSpider ID | |
*#Name of Compound mol file | R&S_rac-(R,3E)-5-((2R,3S,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol .mol |
Description and Tags
Description | |
Tags (separated by comma) |
Identifiers
*Chemical Name | rac-(R,3E)-5-((2R,3S,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol and rac-(S,3E)-5-((2R,3S,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol |
Common Name | |
Synonym |
Spectra
*#Spectrum jcamp file | *Spectrum Type | Comments | OpenData | Image or PDF | |
Spectrum 1 | H NMR 5.30b se2209jst2 .jdx |
H NMR | 1H NMR (400 MHz, CDCl3): δ (ppm) = 7.270 – 7.162 (10H, m, HAr major + minor), 5.613 – 5.476 (6H, m, 2H11 + 2H12 + 2H6), 5.356 – 5.283 (2H, m, H5 major + minor), 4.624 – 4.584 (2H, m, H3 major + minor), 2.443 – 2.319 (4H, m, H4 major + minor), 2.197 – 1.960 (10H, m, Hmajor + minor), 1.695 – 1.587 (4H, m, Hmajor + minor), 1.528 – 1.389 (6H, m, Hmajor + minor), 1.359 – 0.964 (18H, m, Hmajor + minor), 0.813 (6H, br t, J = 7.0 Hz, H20 major + minor) | Y | H NMR 5.30b .pdf |
Spectrum 2 | C NMR 5.30b se2209jst2 .jdx |
C NMR | 13C NMR (100.5 MHz, CDCl3): δ (ppm) = 143.99 (2Ci-Ph major + minor), 133.62 (2CH5 major + minor), 128.33 (4CHm-Ph major + minor), 127.38 (2CH11/12), 127.28 (2CH11/12), 126.37 (2CHp-Ph major + minor), 127.04 (2CH6 major + minor), 125.83 (2CHo-Ph minor), 125.79 (2CHo-Ph major), 73.58 (CH3 minor), 73.54 (CH3 major), 52.09 (CH8 minor), 52.06 (CH8 major), 47.08 (CH9 minor), 47.03 (CH9 major), 42.76 (2CH4 major + minor), 42.25 (CH16 minor), 42.21 (CH16 major), 40.03 (2CH14 major + minor), 36.92 (2CH2major + minor), 36.67 (2CH2major + minor), 36.55 (CH27 minor), 36.49 (CH27 major), 32.37 (2CH2major + minor), 31.50 (2CH2major + minor), 30.69 (2CH2major + minor), 22.91 (2CH2major + minor), 14.15 (2CH320 major + minor) | Y | C NMR 5.30b .pdf |
Spectrum 3 | C NMR DEPT45 5.30b - se2209jst2 .jdx |
C NMR |
DEPT 45 |
Y | C NMR DEPT45 5.30b .pdf |
Spectrum 4 | C NMR DEPT135 5.30b se2209jst2 .jdx |
C NMR | DEPT 135 | Y | C NMR DEPT135 5.30b .pdf |
Spectrum 5 | 2D NMR 1H-1H COSY | COSY 1H-1H | Y | 2D NMR 1H1H COSY 5.30b .pdf |
|
Spectrum 6 | 2D NMR 13C-1H HQMC | HMQC 13C-1H | Y | 2D NMR HMQC 13C-1H .pdf |
|
Spectrum 7 | Electron Impact | LRMS (EI): m/z: 321 ([M – H2O + H]+, 6%), 320 ([M – H2O]+, 27%), 192 (5%), 130 (100%). | Y | LR.JPG |
|
Spectrum 8 | Infrared | IR (thin film): = 3380 (w, br), 3024 (w), 2956 (m), 2911 (m, br), 1459 (m), 1433 (m), 1021 (m), 971 (m), 756 (m), 692 (s), 669 (s) cm–1 | Y | IR.JPG |
|
Spectrum 9 | |||||
Spectrum 10 |
Properties
Experimental Physico-chemical Properties
Property | Value | Unit | Comments |
Experimental Boiling Point | |||
Experimental Flash Point | |||
Experimental Freezing Point | |||
Experimental Gravity | |||
Experimental Ionization Potent | |||
Experimental LogP | |||
Experimental Melting Point | |||
Experimental Optical Rotation | |||
Experimental Refraction Index | |||
Experimental Solubility | |||
Experimental Vapor Pressure | |||
Non Water Solubility | |||
Non Water Solubility |
Spectroscopy
Property | Value | Unit | Comments |
Lambda Max |
Miscellaneous
Property | Value | Unit | Comments |
Appearance | Pale yellow oil | ||
Bio Activity | |||
Chemical Class | |||
Compound Source | |||
Drug Status | |||
Exposure Limits | |||
Exposure Limits Niosh Rel | |||
Exposure Routes | |||
First-Aid | |||
Incompatability | |||
Personal Protection | |||
Safety | |||
Stability | |||
Symptoms | |||
Target Organs | |||
Therapeutical Effect | |||
Toxicity |
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Compound
ChemSpider ID | |
*#Name of Compound mol file | R&S_rac-(R,3E)-5-((2S,3R,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol .mol |
Description and Tags
Description | |
Tags (separated by comma) |
Identifiers
*Chemical Name | rac-(R,3E)-5-((2S,3R,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol and rac-(S,3E)-5-((2S,3R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol |
Common Name | |
Synonym |
Spectra
*#Spectrum jcamp file | *Spectrum Type | Comments | OpenData | Image or PDF | |
Spectrum 1 | H NMR 5.30a - se2809jst1 .jdx |
H NMR | 1H NMR (400 MHz, CDCl3): δ (ppm) = 7.270 – 7.163 (10H, m, HAr major + minor), 5.615 – 5.440 (6H, m, 2H11 + 2H12 + 2H6), 5.345 – 5.264 (2H, m, H5 major + minor), 4.603 (2H, br dd, J = 7.3, 5.3 Hz, H3 major + minor), 2.444 – 2.316 (4H, m, H4 major + minor), 2.134 – 1.869 (12H, m, Hmajor + minor), 1.802 – 1.254 (13H, m, H major + minor), 1.209 – 0.960 (13H, m, Hmajor + minor), 0.807 (6H, br t, J = 7.2 Hz, H20 major + minor) | Y | H NMR 5.30a .pdf |
Spectrum 2 | C NMR 5.30a - se2809jst1 .jdx |
C NMR | 13C NMR (100.5 MHz, CDCl3): δ (ppm) = 143.97 (2Ci-Ph major + minor), 133.83 (CH5 major), 133.79 (CH5 minor), 128.31 (4CHm-Ph major + minor), 128.31 (2CH11/12), 126.37 (2CH11/12), 126.26 (CH6 major), 126.23 (CH6 minor), 125.99 (2CHp-Ph major + minor), 125.82 (2CHo-Ph minor), 125.79 (2CHo-Ph major), 73.54 (CH3 minor), 73.50 (CH3 major), 50.87 (CH8 minor), 50.82 (CH8 major), 44.03 (CH9 minor), 44.00 (CH9 major), 42.79 (2CH4 major + minor), 40.22 (CH16 major), 40.17 (CH16 minor), 38.09 (2CH2major + minor), 38.09 (2CH27 major + minor), 37.02 (CH14 minor), 36.99 (CH14 major), 34.89 (2CH2major + minor), 30.97 (2CH2major + minor), 27.77 (2CH2major + minor), 27.63 (2CH2major + minor), 22.91 (2CH2major + minor), 14.12 (2CH320 major + minor) | Y | C NMR 5.30a .pdf |
Spectrum 3 | C NMR DEPT45 5.30a - se2809jst1 .jdx |
C NMR | DEPT 45 | Y | C NMR DEPT45 5.30a .pdf |
Spectrum 4 | C NMR DEPT135 5.30a - se2809jst1 .jdx |
C NMR | DEPT 135 | Y | C NMR DEPT135 5.30a .pdf |
Spectrum 5 | 2D NMR 1H-1H COSY | COSY 1H-1H | Y | 2D NMR 1H1H COSY 5.30a .pdf |
|
Spectrum 6 | 2D NMR 13C-1H HMQC | HMQC 13C-1H | Y | 2D NMR 13C1H HMQC 5.30a .pdf |
|
Spectrum 7 | Electron Impact | LRMS (EI): m/z: 321 ([M – H2O]+, 11%), 232 ([M – BnOH + H]+, 5%), 175 (29%), 130 (32%), 107 (100%) | Y | LR.JPG |
|
Spectrum 8 | Infrared | IR (thin film): = 3353 (w, br), 3028 (w), 2922 (m, br), 1452 (m), 1024 (m), 975 (m), 745 (m), 688 (s) cm–1 | Y | IR.JPG |
|
Spectrum 9 | |||||
Spectrum 10 |
Properties
Experimental Physico-chemical Properties
Property | Value | Unit | Comments |
Experimental Boiling Point | |||
Experimental Flash Point | |||
Experimental Freezing Point | |||
Experimental Gravity | |||
Experimental Ionization Potent | |||
Experimental LogP | |||
Experimental Melting Point | |||
Experimental Optical Rotation | |||
Experimental Refraction Index | |||
Experimental Solubility | |||
Experimental Vapor Pressure | |||
Non Water Solubility | |||
Non Water Solubility |
Spectroscopy
Property | Value | Unit | Comments |
Lambda Max |
Miscellaneous
Property | Value | Unit | Comments |
Appearance | Pale yellow oil | ||
Bio Activity | |||
Chemical Class | |||
Compound Source | |||
Drug Status | |||
Exposure Limits | |||
Exposure Limits Niosh Rel | |||
Exposure Routes | |||
First-Aid | |||
Incompatability | |||
Personal Protection | |||
Safety | |||
Stability | |||
Symptoms | |||
Target Organs | |||
Therapeutical Effect | |||
Toxicity |
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Compound
ChemSpider ID | |
*#Name of Compound mol file | Structure_3.70.mol |
Description and Tags
Description | Mixture 3.70 in J.Stec's thesis |
Tags (separated by comma) | tricyclic zirconacyles |
Identifiers
*Chemical Name | Rac-(2aR,4[E/Z],4aR,7aS,7bR)-1,1-Bis(methoxymethyl)-4-hexylidenedecahydro-1H-cyclopenta[cd]indene |
Common Name | |
Synonym |
Spectra
*#Spectrum jcamp file | *Spectrum Type | Comments | OpenData | Image or PDF | |
Spectrum 1 | HNMR.jdx |
HNMR |
1H NMR (400 MHz, CDCl3): δ (ppm) = 5.196 – 5.157 (2H, m, H14 major + minor), 3.383 (2H, d, J = 9.0 Hz, H2 major + minor), 3.345 (6H, s, H1 major + minor), 3.313 (6H, s, H1 major + minor), 3.345 – 3.313 (4H, m, H2 major + minor), 3.230 (1H, d, J = 8.8 Hz, H2 major), 3.225 (1H, d, J = 8.8 Hz, H2 minor), 2.538 (1H, dd, J = 17.3, 7.8 Hz, H13 minor), 2.421 (1H, dd, J = 15.0, 6.0 Hz, H13 major), 2.363 – 2.190 (4H, m, major + minor), 2.001 – 1.832 (6H, m, major + minor), 1.800 – 1.502 (14H, m, major + minor), 1.352 – 1.194 (14H, m, major + minor), 1.152 – 0.918 (4H, m, major + minor), 0.884 (6H, t, J = 6.8 Hz, H19 major + minor). |
Y | HNMR.pdf |
Spectrum 2 | CNMR.jdx |
CNMR |
13C NMR (100.5 MHz, CDCl3): δ (ppm) = 152.16 (C12 major), 151.44 (C12 minor), 123.28 (CH14 minor), 122.41 (CH14 major), 78.50 (2CH22 major + minor), 74.53 (2CH22 major + minor), 59.18 (2CH31 major + minor), 58.91 (2CH31 major + minor), 55.73 (C3 major), 55.60 (C3 minor), 53.78 (CHminor), 53.24 (CHmajor), 41.70 (CHmajor), 41.52 (CHminor), 39.21 (CHmajor), 38.83 (CH minor), 38.67 (CH major), 36.56 (CH minor), 36.27 (CH213 minor), 35.06 (CH2 major), 34.95 (CH2 minor), 32.12 (CH213 major), 31.66 (CH2minor), 31.52 (CH2 major), 29.91 (CH2minor ), 29.51 (CH2major) 29.35 (2CH2major + minor), 29.13 (CH2major), 27.74 (CH2minor), 24.97 (CH2minor), 24.84 (CH2major), 23.22 (CH2minor), 23.19 (CH2 major), 22.63 (CH2minor), 22.59 (CH2major), 14.08 (2CH319 major + minor). |
Y | CNMR.pdf |
Spectrum 3 | CDEPT.jdx |
CNMR | Y | CDEPT.pdf |
|
Spectrum 4 | Electron Impact |
HRMS (EI): Found: [M]+, 320.2710. C21H36O2 requires: 320.2715. LRMS (EI): m/z: 322 ([M + 2H]+·, 5%), 321 ([M + H]+·, 23%), 320 ([M]+·, 28%), 289 ([M – MeOH + H]+·, 46%), 288 ([M – MeOH]+·, 56%), 243 (65%), 203 (100%). |
Y | HRMS.gif LRMS.gif |
|
Spectrum 5 | Infrared | IR (thin film): = 2926 (s), 2854 (s), 1452 (m), 1202 (m), 1111 (s), 956 (m) cm–1. | Y | IR.gif |
|
Spectrum 6 | 2D NMR 1H-13C Long-range correlation |
|
Y | CHNMR.pdf |
|
Spectrum 7 | 2D NMR 1H-1H COSY
|
Y | HHCOSYNMR.pdf |
||
Spectrum 8 |
|
||||
Spectrum 9 | |||||
Spectrum 10 |
Properties
Experimental Physico-chemical Properties
Property | Value | Unit | Comments |
Experimental Boiling Point | |||
Experimental Flash Point | |||
Experimental Freezing Point | |||
Experimental Gravity | |||
Experimental Ionization Potent | |||
Experimental LogP | |||
Experimental Melting Point | |||
Experimental Optical Rotation | |||
Experimental Refraction Index | |||
Experimental Solubility | |||
Experimental Vapor Pressure | |||
Non Water Solubility | |||
Non Water Solubility |
Spectroscopy
Property | Value | Unit | Comments |
Lambda Max |
Miscellaneous
Property | Value | Unit | Comments |
Appearance | Pale yellow oil | ||
Bio Activity | |||
Chemical Class | |||
Compound Source | |||
Drug Status | |||
Exposure Limits | |||
Exposure Limits Niosh Rel | |||
Exposure Routes | |||
First-Aid | |||
Incompatability | |||
Personal Protection | |||
Safety | |||
Stability | |||
Symptoms | |||
Target Organs | |||
Therapeutical Effect | |||
Toxicity |
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Compound
ChemSpider ID | |
*#Name of Compound mol file | Structure_3.65_3.66_3.67.mol |
Description and Tags
Description | Mixture of compounds 3.65/3.66/3.67 in J.Stec's thesis |
Tags (separated by comma) | zirconocene, alkyl carbenoid |
Identifiers
*Chemical Name | Rac-(3aR,9aS)-1-Hexyl-3a,4,9,9a-tetrahydro-1H-cyclopentanaphtalene (major compound, 3.65), rac-(3aS,9aR)-2-hexylidene-2,3,3a,4,9,9a-hexahydro-1H-cyclopentanaphtalene (minor compound, 3.66) and rac-(3aS,9aR)-2-hexyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopentanaphtalene (trace, 3.67) |
Common Name | |
Synonym |
Spectra
*#Spectrum jcamp file | *Spectrum Type | Comments | OpenData | Image or PDF | |
Spectrum 1 | HNMR.jdx |
HNMR | Note: characterisation does not contain data for the trace compound 3.67.
1H NMR (400 MHz, CDCl3): δ (ppm) = 7.277 – 7.120 (8H, m, HAr major + minor), 5.264 (1H, m, H8minor), 5.198 (1H, br s, H7major), 3.084 (1H, m), 2.914 – 2.781 (4H, m), 2.741 – 2.660 (1H, m), 2.612 – 2.307 (9H, m), 2.098 (1H, dd, J = 15.0, 6.0 Hz, Hminor), 2.015 – 1.959 (6H, m), 1.415 – 1.184 (14H, m), 0.927 – 0.892 (6H, m, H13 major + minor). |
Y | HNMR.pdf |
Spectrum 2 | CNMR.jdx |
CNMR |
13C NMR (100.5 MHz, CDCl3): δ (ppm) = 153.39 (C6 major), 141.12 (C6 minor), 139.77 (Ci-Ph major), 139.45 (Ci-Ph major), 137.74 (Ci-Ph minor), 137.52 (Ci-Ph minor), 128.17 (CHAr minor), 127.28 (CHAr major), 127.12 (CHAr major), 126.70 (CH7 major), 125.82 (CHAr minor), 125.69 (2CHAr major), 125.66 (CHAr minor), 125.64 (CHAr minor), 121.62 (CH8 minor), 45.41 (CH4 major), 42.22 (CH2major), 39.87 (CH2minor), 36.65 (CH3/4 minor), 36.09 (CH4/3 minor), 35.89 (CH2major), 35.79 (CH3 major), 34.68 (CH2minor), 34.39 (CH2major), 33.19 (CH2minor), 32.80 (CH2minor), 31.72 (CH2major), 31.55 (CH2minor), 30.92 (CH2major), 29.47 (CH2minor), 29.37 (CH2minor), 28.83 (CH2major), 27.49 (CH2major), 22.59 (2CH2major + minor), 14.10 (2CH313 major + minor). |
Y | CNMR.pdf |
Spectrum 3 | CNMR.jdx |
CNMR | Y | CNMR.pdf |
|
Spectrum 4 | Electron Impact |
HRMS (EI): Found: [M]+, 254.2031. C19H26 requires: 254.2034. |
Y | HRMS.gif |
|
Spectrum 5 | Chemical Ionization |
LRMS (CI): m/z: 256 ([M]+·, 13%), 255 ([M + H]+·, 69%), 254 ([M]+·, 88%), 169 (67%), 128 (79%), 104 (100%). |
Y | LRMS.gif |
|
Spectrum 6 | Infrared |
IR (thin film): = 2922 (s), 2854 (m), 2824 (m), 1463 (m), 733 (s) cm–1. |
Y | IR.gif |
|
Spectrum 7 |
2D NMR 1H-13C Long-range correlation |
Y | CHNMR.pdf |
||
Spectrum 8 |
2D NMR 1H-1H COSY |
Y | HHCOSYNMR.pdf |
||
Spectrum 9 | |||||
Spectrum 10 |
Properties
Experimental Physico-chemical Properties
Property | Value | Unit | Comments |
Experimental Boiling Point | |||
Experimental Flash Point | |||
Experimental Freezing Point | |||
Experimental Gravity | |||
Experimental Ionization Potent | |||
Experimental LogP | |||
Experimental Melting Point | |||
Experimental Optical Rotation | |||
Experimental Refraction Index | |||
Experimental Solubility | |||
Experimental Vapor Pressure | |||
Non Water Solubility | |||
Non Water Solubility |
Spectroscopy
Property | Value | Unit | Comments |
Lambda Max |
Miscellaneous
Property | Value | Unit | Comments |
Appearance | Colourless Oil | ||
Bio Activity | |||
Chemical Class | |||
Compound Source | |||
Drug Status | |||
Exposure Limits | |||
Exposure Limits Niosh Rel | |||
Exposure Routes | |||
First-Aid | |||
Incompatability | |||
Personal Protection | |||
Safety | |||
Stability | |||
Symptoms | |||
Target Organs | |||
Therapeutical Effect | |||
Toxicity |