CAS No.: 38976-17-9 — alpha-Tocopherol phosphate (α-Tocopherol (phosphate))

1. Primary Information

English name:	alpha-Tocopherol phosphate
CAS No.:	38976-17-9
Molecular formula:	C₂₉H₅₁O₅P
Molecular weight:	510.7 g/mol
SMILES:	CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OP(=O)(O)O)C
Structural class:
Other identifiers:	alpha-tocopherol phosphate alpha-tocopherol phosphate, disodium salt (2R(4R,8R))-(+-)-isomer alpha-tocopherol phosphate, sodium salt (2R-(2R(4R,8R)))-isomer alpha-tocopheryl phosphate alpha-tocopherylphosphate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	440	-20℃	in stock	-
Kehua Intelligence	10mg	98%	760	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 86 87 0 1 0 0 0 0 0999 V2000 4.0939 2.0176 1.1268 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 2.2885 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 0.9904 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 2.6642 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 1.0597 1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 3.0221 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 2.4844 -1.0756 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4433 1.1209 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 3.2472 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 0.2041 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -2.1487 -0.0634 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4423 -1.1402 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 2.5274 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 -2.5033 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 3.3326 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 2.0875 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 1.9874 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -3.1042 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -3.4735 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -4.0241 0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1769 -1.5725 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 1.7398 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -2.9084 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.5789 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -3.3511 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 1.2466 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 1.3234 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 -4.7370 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -2.2293 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 1.8020 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 1.4897 2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -2.6587 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 0.8038 2.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -1.4760 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -3.6911 -2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1765 1.2487 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.6006 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 3.3980 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 4.2437 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 0.0220 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.6877 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 -3.0657 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -1.5838 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 -0.9566 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 3.2264 -2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 1.6598 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -1.6301 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -3.2359 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 2.8813 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 4.3138 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8324 3.4941 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -2.3864 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -3.9963 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -2.5980 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 -4.2250 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -4.7714 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 -2.3388 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 -1.2490 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9334 -0.7265 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -2.4232 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 -2.1330 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 -3.8540 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -4.0968 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 -4.0260 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -5.2736 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -5.4818 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -1.4766 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -1.7303 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 1.4570 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 1.1424 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 2.8275 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.9111 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 2.0515 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 0.4443 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 -3.1274 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 1.6626 3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 0.3148 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 0.0640 3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -0.7357 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -1.8033 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -0.9782 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -3.9414 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -4.6262 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -3.3134 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 3.4074 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 1.4658 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 27 1 0 0 0 0 4 85 1 0 0 0 0 5 86 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] dihydrogen phosphate

4.2 InChI

InChI=1S/C29H51O5P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29/h20-22H,9-19H2,1-8H3,(H2,30,31,32)/t21-,22-,29-/m1/s1

4.3 InChIKey

JUIUXBHZFNHITF-IEOSBIPESA-N

4.4 Canonical SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OP(=O)(O)O)C

4.5 Isomeric SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OP(=O)(O)O)C

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)