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Dl-Α-Tocopherol Acetate
CAS: 52225-20-4 | C31H52O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52225-20-4
Molecular Formula:
C31H52O3
Molecular Mass:
472.75 g/mol
Names and Synonyms:
Dl-Α-Tocopherol Acetate
DL-α-Tocopheryl acetate
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, 6-acetate, (2R)-rel-
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R*(4R*,8R*)]-(±)-
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, acetate, (2R)-rel-
DL-α-Tocopherol acetate
Ephynal
Syntopherol acetate
dl-α-Tocopherol acetate
dl-α-Tocopheryl acetate
(±)-α-Tocopherol acetate
all-rac-α-Tocopheryl acetate
Rovimix E 50SD
Toco500
E-Vimin
OptoVit E
dl-Vitamin E acetate
Vitagutt
Eusovit
Detulin
Rovimix E 50AS
SynAC
Rovimix E 50Ads
Evigen
Alfacol
Fertilvit
Gevex
α-Tocopherol acetate
α-Tocopheryl acetate
Tocopherol acetate
Diluvac Forte
Rovimix E 50
Rovimix E
Dry Vitamin E 50% CWS/A
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=1/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-/s2
Key Properties
Boiling Point
184 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
-27.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.75 g/mol | CAS Common Chemistry |
| 472.7540000000004 g/mol | RDKit | |
| 472.39164552399996 g/mol | RDKit | |
| Boiling Point | 184 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1/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-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAKOWWREFLAJOT-XVJJFFMLNA-N | CAS Common Chemistry |
| Melting Point | -27.5 °C | CAS Common Chemistry |
| Name | DL-α-Tocopherol acetate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 9.059960000000002 | RDKit |
| Molar Refractivity | 144.03499999999988 | RDKit |
