chempirical

Dl-alpha-tocopherol acetate

C31H52O3CAS 7695-91-2472.75 g/mol

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EsterEther

Properties

Molecular formula
C31H52O3
Molar mass
472.75 g/mol
Exact mass
472.3916 Da
Melting point
26.5–27.5 °C
logP
9.06Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
13

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
7695-91-2
SMILES
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey
ZAKOWWREFLAJOT-UHFFFAOYSA-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

Weigh it out

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Names and synonyms

4 names
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate
  • 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
  • [2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

Work with Dl-alpha-tocopherol 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.

α-Tocopheryl acetate58-95-7Defined stereoisomer DL-α-Tocopherol acetate52225-20-4Defined stereoisomer

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

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