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Α-Tocopheryl Acetate
CAS: 58-95-7 | C31H52O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58-95-7
Molecular Formula:
C31H52O3
Molecular Weight:
472.7540000000004 g/mol
Names and Synonyms:
Α-Tocopheryl Acetate
VEA Olio
Onynex K
Onynex potassium
D-Alpha-tocopheryl acetate
Riken E Acetate α
Vitapherol
Evicup
T-3376
Copherol F 1250C
Covitol 700
Covitol 700WD
Natur-E granulate
NatAc
Vitamin E 230 Clear
E 230 Clear
Covitol
Lutavit E 50
Nanotopes
Tinoderm E
Spondyvit
E-Vicotrat
d-Vitamin E acetate
Covitol 1100
D-α-Tocopheryl acetate
Copherol 12250
Tocopherol acetate
Copherol 1250
Tocopheryl acetate
Covitol 1360
D-α-Tocopherol acetate
(2R,4′R,8′R)-α-Tocopherol acetate
Vitamin Eα acetate
(R,R,R)-α-Tocopheryl acetate
(2R,4′R,8′R)-α-Tocopheryl acetate
Erevit
Combinal E
Tokoferol acetate
Ecofrol
Contopheron
Ephynal acetate
Tofaxin
Tocopherex
E-Ferol
Econ
Epsilan-M
Alfacol
Gevex
Endo E Dompe
Fertilvit
Tocophrin
2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol acetate
d-α-Tocopherol acetate
α-Tocopheryl acetate
(+)-α-Tocopheryl acetate
d-α-Tocopheryl acetate
(+)-α-Tocopherol acetate
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, acetate, (2R)-
Vitamin E acetate
α-Tocopherol acetate
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R-[2R*(4R*,8R*)]]-
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-[(4R,8R)-4,8,12-trimethyltridecyl]-, 6-acetate, (2R)-
Evipherol
E-Toplex
Identifiers:
SMILES:
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 472.75 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/%CE%91-Tocopheryl_acetate None | Legacy Database |
| cas-boiling-point | 224 °C @ Press: 0.3 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C None | Legacy Database |
| cas-density | 0.9533 g/cm3 @ Temp: 21.34 °C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=ZAKOWWREFLAJOT-CEFNRUSXSA-N None | Legacy Database |
| cas-melting-point | -27.5 °C None | Legacy Database |
| cas-name | Tocopheryl acetate None | Legacy Database |
| wikipedia-name | α-Tocopheryl acetate None | Legacy Database |
| LogP | 9.059960000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 472.7540000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 472.39164552399996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 34 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 13 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 144.03499999999988 | RDKit |
