α-Tocopheryl acetate

C31H52O3CAS 58-95-7472.75 g/mol

Open in Covalent MOL file
OOO
EsterEther

Properties

Molecular formula
C31H52O3
Molar mass
472.75 g/mol
Exact mass
472.3916 Da
Density
0.9533 g/mL (at 21.34 °C)
Melting point
−27.5 °C
Boiling point
224 °C (at 0.3 Torr)
Water solubility
< 1 g/L (17.2 °C)
logP
9.06Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
13
Stereocentres
R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 1,939 ECHA notifiers. Aggregated from 1,939 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
58-95-7
SMILES
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey
ZAKOWWREFLAJOT-CEFNRUSXSA-N
InChI
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.87 (t, J = 7.0 Hz, 2H), 2.35 (s, 3H), 2.35 (s, 3H), 2.35 (s, 3H), 2.29 (s, 3H), 1.95 (t, J = 7.0 Hz, 2H), 1.77 (t, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.55 (m, J = 7.0 Hz, 1H), 1.55 (m, J = 7.0 Hz, 1H), 1.36 (s, 3H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 157.0, 144.1, 129.6, 128.3, 128.2, 121.9, 84.6, 40.3, 39.7, 38.0, 37.8, 37.5, 37.5, 37.5, 32.0, 32.0, 28.5, 25.3, 25.3, 25.0, 24.1, 22.3, 20.3, 20.1, 20.1, 19.8, 19.8, 19.8, 19.4.
[M + H]+
[M + H]+ Calcd for C31H53O3 473.3989
[M + Na]+
[M + Na]+ Calcd for C31H52NaO3 495.3809
[M − H]−
[M − H]− Calcd for C31H51O3 471.3844
Elemental analysis
Anal. Calcd for C31H52O3: C, 78.76; H, 11.09.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

62 names · show all
  • E-Toplex
  • Evipherol
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, 6-acetate, (2R)-
  • 6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R-[2R*(4R*,8R*)]]-
  • α-Tocopherol acetate
  • Vitamin E acetate
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, acetate, (2R)-
  • (+)-α-Tocopherol acetate
  • d-α-Tocopheryl acetate
  • (+)-α-Tocopheryl acetate
  • d-α-Tocopherol acetate
  • 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol acetate
  • Tocophrin
  • Fertilvit
  • Endo E dompe
  • Gevex
  • Alfacol
  • Epsilan-M
  • Econ
  • E-Ferol
  • Tocopherex
  • Tofaxin
  • Ephynal acetate
  • Contopheron
  • Ecofrol
  • Tokoferol acetate
  • Combinal E
  • Erevit
  • (2R,4′R,8′R)-α-Tocopheryl acetate
  • (R,R,R)-α-Tocopheryl acetate
  • Vitamin Eα acetate
  • (2R,4′R,8′R)-α-Tocopherol acetate
  • Covitol 1360
  • Tocopheryl acetate
  • Copherol 1250
  • Tocopherol acetate
  • Copherol 12250
  • Covitol 1100
  • d-Vitamin E acetate
  • E-Vicotrat
  • Spondyvit
  • Tinoderm E
  • Nanotopes
  • Lutavit E 50
  • Covitol
  • E 230 Clear
  • Vitamin E 230 clear
  • NatAc
  • Natur-E granulate
  • Covitol 700WD
  • Covitol 700
  • Copherol F 1250C
  • T-3376
  • Evicup
  • Vitapherol
  • Riken E acetate α
  • D-alpha-Tocopheryl acetate
  • Onynex potassium
  • Onynex K
  • VEA olio
  • alpha-Tocopherol acetate

Work with α-Tocopheryl acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

DL-α-Tocopherol acetate52225-20-4Enantiomer DL-alpha-Tocopherol acetate7695-91-2Stereo not defined

Similar compounds

alpha-Tocopherol succinate4345-03-370 % similar DL-α-Tocopherol10191-41-067 % similar DL-α-Tocopherol calcium succinate14638-18-767 % similar DL-α-Tocopherol2074-53-567 % similar α-Tocopherol59-02-967 % similar Tocofersolan9002-96-466 % similar Tocopherol nicotinate16676-75-864 % similar Tocopherol nicotinate43119-47-764 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia