δ-Tocotrienol
C27H40O2
25612-59-3 Copyright (C) 2024 ACS
 29 30  0  0  1  0  0  0  0  0999 V2000
    5.0131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9270    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2618    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281    5.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9291    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2629    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5966    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2629    5.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9302    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2639    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5977    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9314    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5977    5.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    5.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    4.3413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5065    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
 26  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 26 18  1  6  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <cas.rn>
25612-59-3

> <cas.index.name>
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-

> <molecular.formula>
C27H40O2

> <molecular.weight>
396.61

> <boiling.point.predicted>
517.320±39.00 °C    Press: 760.00 Torr

> <density.predicted>
0.969±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.692±0.40    Most Acidic Temp: 25 °C

$$$$
