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Vitamin E Impurity 94

CAT: 1299-RM-T031894-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T031894-02Size:25 mg
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CAS Number
85314-71-2
Synonyms
2,3,5-trimethyl-6- (3,7,11,15-tetramethylhexadec-2-en-1-yl) -1,4-phenylene diacetate
Molecular Formula
C33H54O4
Molecular Weight
514.79
Target Alternative Name
Vitamin E
Product Name Synonym
2,3,5-trimethyl-6- (3,7,11,15-tetramethylhexadec-2-en-1-yl) -1,4-phenylene diacetate

Chemical Information

2,3,5-Trimethyl-6-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-benzenediol 1,4-Diacetate
CAS Number85314-71-2
PubChem CID13035049
IUPAC Name[4-acetyloxy-2,3,6-trimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
Molecular FormulaC33H54O4
Molecular Weight514.8
XLogP11.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Heavy Atom Count37
Formal Charge0
Complexity696
SMILES
CC1=C(C(=C(C(=C1OC(=O)C)C)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)OC(=O)C)C
InChI
InChI=1S/C33H54O4/c1-22(2)14-11-15-23(3)16-12-17-24(4)18-13-19-25(5)20-21-31-28(8)32(36-29(9)34)26(6)27(7)33(31)37-30(10)35/h20,22-24H,11-19,21H2,1-10H3/b25-20+
InChIKey
GXJCBTWZINEUBH-LKUDQCMESA-N
Chemical Structure
2D Structure
2D structure of 2,3,5-Trimethyl-6-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-benzenediol 1,4-Diacetate
CAS: 85314-71-2
CID: 13035049
Formula: C33H54O4
MW: 514.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.8
XLogP311.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Exact Mass514.40221020
Monoisotopic Mass514.40221020
Topological Polar Surface Area52.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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