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β-Tocopherol

CAT: 0926-XT183473-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-XT183473-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148-03-8
MDL Number
MFCD00036171
Smiles
CC1=C2C (CC[C@] (CCC[C@@H] (CCC[C@@H] (CCCC (C) C) C) C) (C) O2) =C (C) C (O) =C1
Molecular Formula
C28H48O2
Molecular Weight
416.68 g/mol
Controlled
No

Chemical Information

Beta-Tocopherol

Beta-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component. It is a tocopherol and a vitamin E.

CAS Number148-03-8
PubChem CID6857447
IUPAC Name(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Molecular FormulaC28H48O2
Molecular Weight416.7
XLogP10.3
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Heavy Atom Count30
Formal Charge0
Complexity475
SMILES
CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O
InChI
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKey
WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Chemical Structure
2D Structure
2D structure of Beta-Tocopherol
CAS: 148-03-8
CID: 6857447
Formula: C28H48O2
MW: 416.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.7
XLogP310.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Exact Mass416.365430770
Monoisotopic Mass416.365430770
Topological Polar Surface Area29.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity475
Isotope Atom Count0
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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