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All-rac-α-Tocopheryl acetate EP Impurity B

CAT: 1299-RM-T031882-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T031882-01Size:10 mg
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CAS Number
1560716-42-8
Synonyms
All-rac-cis-2,3,4,6,7-pentamethyl-2- (4,8,12-trimethyltridecyl) -2,3-dihydrobenzofuran-5-yl acetate (2R,3R) -2,3,4,6,7-pentamethyl-2- (4,8,12-trimethyltridecyl) -2,3-dihydrobenzofuran-5-yl acetate; (2R,3R) -2,3,4,6,7-pentamethyl-2- (4,8,12-trimethyltridecyl) -2,3-dihydrobenzofuran-5-yl acetate and diastereoisomers
Molecular Formula
C31H52O3
Molecular Weight
472.74
Target Alternative Name
Tocopherol
Product Name Synonym
All-rac-cis-2,3,4,6,7-pentamethyl-2- (4,8,12-trimethyltridecyl) -2,3-dihydrobenzofuran-5-yl acetate (2R,3R) -2,3,4,6,7-pentamethyl-2- (4,8,12-trimethyltridecyl) -2,3-dihydrobenzofuran-5-yl acetate; (2R,3R) -2,3,4,6,7-pentamethyl-2- (4,8,12-trimethyltridecyl) -2,3-dihydrobenzofuran-5-yl acetate and diastereoisomers

Chemical Information

(2R,3R)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydrobenzofuran-5-yl acetate
CAS Number1560716-42-8
PubChem CID89964884
IUPAC Name[(2R,3R)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate
Molecular FormulaC31H52O3
Molecular Weight472.7
XLogP10.8
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Heavy Atom Count34
Formal Charge0
Complexity616
SMILES
C[C@@H]1C2=C(C(=C(C(=C2C)OC(=O)C)C)C)O[C@]1(C)CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C31H52O3/c1-20(2)14-11-15-21(3)16-12-17-22(4)18-13-19-31(10)26(8)28-25(7)29(33-27(9)32)23(5)24(6)30(28)34-31/h20-22,26H,11-19H2,1-10H3/t21?,22?,26-,31-/m1/s1
InChIKey
BZSRWKZBUYJTAA-RGUOYGGBSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydrobenzofuran-5-yl acetate
CAS: 1560716-42-8
CID: 89964884
Formula: C31H52O3
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP310.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Exact Mass472.39164552
Monoisotopic Mass472.39164552
Topological Polar Surface Area35.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity616
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes