alpha-Tocopherol acetate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for alpha-Tocopherol acetate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the alpha-Tocopherol acetate?

The molecule alpha-Tocopherol acetate presents a molecular formula of C31H52O3 and its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate.

alpha-Tocopherol acetate is a molecule that contains both tocopherol and acetate groups. It is an ester of tocopherol and acetic acid. It is a white, crystalline solid. It is insoluble in water, but soluble in organic solvents. It has a melting point of 45-46 degrees Celsius..

Tocopherols are a group of compounds that are structurally similar to vitamin E. They are found in plants and are used as antioxidants. Acetates are a group of compounds that contain the acetate group. Acetic acid is a component of vinegar..

The tocopherol acetate molecule has several important uses. It is used as an antioxidant in cosmetics and skin care products. It is also used as a food additive. It is added to food to prevent oxidation and to improve shelf life. It is also used as a dietary supplement..

3D structure

Cartesian coordinates

Geometry of alpha-Tocopherol acetate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

alpha-Tocopherol acetate ZAKOWWREFLAJOT-CEFNRUSXSA-N chemical compound 2D structure molecule svg
alpha-Tocopherol acetate

 

Molecule descriptors

 
IUPAC name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
InChI codeInChI=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
InChI KeyZAKOWWREFLAJOT-CEFNRUSXSA-N
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (+)-
  • (+)-.alpha.-Tocopherol acetate
  • (+)-.alpha.-Tocopheryl acetate
  • (+)-alfa-tocopherol acetate
  • (+)-alpha-Tocopherol acetate
  • (+)-alpha-Tocopherol acetate, oil or semi-solid, ~1360 IU/g, semisynthetic
  • (+)-alpha-Tocopheryl acetate
  • (+-)-alpha-Tocopherol Acetateacid ester
  • (+-)-alpha-Tocopherol acetate
  • (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate
  • (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl acetate
  • (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol 6-Acetate
  • (2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate
  • (2R,4'R,8'R)-
  • (2R,4'R,8'R)-.alpha.-Tocopheryl acetate
  • (2R,4'R,8'R)-alpha-Tocopheryl acetate
  • (R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl acetate
  • (R,R,R)-
  • (R,R,R)-.alpha.-Tocopheryl acetate
  • (R,R,R)-alpha-Tocopheryl acetate
  • .ALPHA.-TOCOPHEROL ACETATE, D-
  • .ALPHA.-TOCOPHEROL ACETATE. D-
  • .alpha.-Tocopherol acetate
  • .alpha.-Tocopheryl acetate
  • 12741-00-3
  • 133-80-2
  • 1406-70-8
  • 1407-18-7
  • 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate #
  • 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-cromanyl acetate, (+)-
  • 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol acetate
  • 26243-95-8
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, 6-acetate, (2R)-
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-rel-
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-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-(2*(4R*,8R*)))-
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R-[2R*(4R*,8R*)]]-
  • 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]-,6-acetate, (2R)-
  • 2H-1-Benzopyran-6-ol,3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-,acetate, (2R)-
  • 2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate,
  • 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl acetate, (2R-(2*(4R*,8R*)))-
  • 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-b- enzopyran-6-ol, acetate
  • 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate
  • 52225-20-4
  • 54-22-8
  • 58-95-7
  • 6-Cromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-
  • 6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate
  • 6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-
  • 9E8X80D2L0
  • A-Tocopherol Acetate
  • A-Tocopherol acetate
  • A-Tocopheryl Acetate
  • A-Tocopheryl acetate
  • A-tocopherol
  • A11606
  • A7E6112E4N
  • A865381
  • AC1L3BMH
  • AC1Q1PB2
  • AK176402
  • ALPHA-TOCOPHEROL ACETATE, D-
  • ALPHA-TOCOPHEROL ACETATE. D-
  • AS-13784
  • ATocopheryl Acetate
  • Alfacol
  • Alpha Tocopheryl Acetate
  • BRN 0097512
  • C13202
  • C31H52O3
  • CCG-269474
  • CCRIS 4389
  • CCRIS 6054
  • CS-0013056
  • Combinal E
  • Contopheron
  • Copherol 12250
  • Copherol 1250
  • Covitol 1100
  • Covitol 1360
  • D-
  • D-.alpha.-Tocopherol acetate
  • D-.alpha.-Tocopheryl acetate
  • D-ALPHA-TOCOPHERYL ACETATE
  • D-alpha tocoferil acetate
  • D-alpha-tocopherol acetate
  • D01735
  • D70796
  • DB14002
  • DL-
  • DL-ALPHA-TOCOPHEROLACETATE
  • DL-alpha tocopheryl acetate
  • DL-alpha-Tocopherol acetate, tested according to Ph.Eur.
  • DL-alpha-Tocopheryl acetate
  • DL-alpha-Tocopherylacetate
  • DL-alpha-Tocopherylacetate (Vitamin E acetate)
  • DSSTox_CID_1356
  • DSSTox_GSID_21356
  • DSSTox_GSID_31096
  • DSSTox_RID_76104
  • DSSTox_RID_78863
  • E-Ferol
  • E-Toplex
  • EC 231-710-0
  • ECA8C22F-B5D3-4B88-A9B7-AF6C600001BB
  • Ecofrol
  • Econ
  • Endo E Dompe
  • Ephynal
  • Ephynal acetate
  • Epsilan-M
  • Erevit
  • Evipherol
  • FT-0624407
  • Fertilvit
  • Gevex
  • HMS2230C20
  • HY-B1278
  • J10308
  • J24.807J
  • Juvela
  • LS-245
  • LS-39402
  • LS-53371
  • Lutavit E 50
  • MFCD00072042
  • MFCD00072052
  • MLS001335985
  • MLS001335986
  • MolPort-003-928-528
  • NCGC00095255-08
  • NCGC00166253-01
  • NCGC00166253-02
  • NCGC00257504-01
  • NSC 755840
  • NSC-755840
  • Nanotopes
  • NatAc
  • Natur-E granulate
  • O-Acetyl-
  • O-Acetyl-alpha-tocopherol
  • Q-201933
  • Q364160
  • RRR-ALPHA-TOCOPHERYL ACETATE CONCENTRATE
  • RRR-alpha-tocopheryl acetate
  • SC-16401
  • SC-18242
  • SMR000857327
  • Simmyungsaengmosu
  • Spondyvit
  • T-3376
  • T2322
  • TOCOPHERYL ACETATE, .ALPHA., D-
  • Tinoderm E
  • Tocopherex
  • Tocopherol acetate
  • Tocopherol acetate (JP17)
  • Tocopherolacetate, alpha-
  • Tocopheryl Acetate, d-Alpha
  • Tocopheryl acetate
  • Tocopheryl acetate (Vitamin E acetate) solution
  • Tocopheryl acetate, D-alpha-
  • Tocophrin
  • Tofaxin
  • Tokoferol acetate
  • Vitamin E Acetate (D-form)
  • Vitamin E Acetate Oil - Synthetic
  • Vitamin E acetate
  • Vitamin E acetate, d-
  • Vitamin Ealpha acetate
  • W-109259
  • [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
  • [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate
  • [2R*(4R*,8R*)]-()-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate
  • [2R-[2R*(4R,8R*)]]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol acetate
  • alpha-Tocopherol acetate
  • alpha-Tocopherol acetate, (2R,4'R,8'R)-
  • alpha-Tocopherol acetate, all rac
  • alpha-Tocopheryl acetate
  • alpha-Tocopherylis acetas
  • alpha-tocopheryl acetate, D-
  • all-rac-
  • all-rac-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate
  • d-
  • d-Alpha Tocopheryl Acetate
  • d-Vitamin E acetate
  • s3681
  • vitamin E acetate, ((2R*(4R*,8R*))-(+-))-isomer
  • vitamin E acetate, (2R-(2R*(4R*,8R*)))-isomer

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC4172337
  • CAS-58-95-7
  • CAS-52225-20-4
  • UNII-9E8X80D2L0
  • UNII-A7E6112E4N
  • UNII-WR1WPI7EW8 component ZAKOWWREFLAJOT-CEFNRUSXSA-N
  • AKOS025117621
  • DTXSID1031096
  • DTXSID3021356
  • CHEMBL1047
  • CHEBI:32321
  • Tox21_111491
  • Tox21_111564
  • Tox21_113467
  • Tox21_303444
  • Tox21_113467_1
  • EINECS 200-405-4
  • EINECS 231-710-0
  • EINECS 257-757-7
  • SCHEMBL22298

Physico-Chemical properties

IUPAC name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
Molecular formulaC31H52O3
Molecular weight472.743
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity148.75
LogP9.1
Topological polar surface area35.5

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.