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α-Tocopherol-D6

CAT: 1299-RM-T031852-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T031852-04Size:100 mg
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CAS Number
113892-08-3
Synonyms
α-Tocopherol-d6
Molecular Formula
C29H44D6O2
Molecular Weight
436.74
Target Alternative Name
Tocopherol
Product Name Synonym
α-Tocopherol-d6

Chemical Information

alpha-Vitamin E-d6
CAS Number113892-08-3
PubChem CID11201425
IUPAC Name(2R)-2,8-dimethyl-5,7-bis(trideuteriomethyl)-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Molecular FormulaC29H50O2
Molecular Weight436.7
XLogP10.7
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity503
SMILES
[2H]C([2H])([2H])C1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C([2H])([2H])[2H])C
InChI
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1/i5D3,7D3
InChIKey
GVJHHUAWPYXKBD-BCHQTGRQSA-N
Chemical Structure
2D Structure
2D structure of alpha-Vitamin E-d6
CAS: 113892-08-3
CID: 11201425
Formula: C29H50O2
MW: 436.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.7
XLogP310.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Exact Mass436.418741309
Monoisotopic Mass436.418741309
Topological Polar Surface Area29.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity503
Isotope Atom Count6
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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