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Vitamin E Impurity 85

CAT: 1299-RM-T031885-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T031885-02Size:25 mg
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CAS Number
37570-32-4
Synonyms
4-methoxy-2,6-dimethyl-3- (3,7,11,15-tetramethylhexadec-2-en-1-yl) phenyl acetate
Molecular Formula
C31H52O3
Molecular Weight
472.75
Target Alternative Name
Vitamin
Product Name Synonym
4-methoxy-2,6-dimethyl-3- (3,7,11,15-tetramethylhexadec-2-en-1-yl) phenyl acetate

Chemical Information

4-Methoxy-2,6-dimethyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)phenyl acetate
CAS Number37570-32-4
PubChem CID172990420
IUPAC Name[4-methoxy-2,6-dimethyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)phenyl] acetate
Molecular FormulaC31H52O3
Molecular Weight472.7
XLogP11.4
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Heavy Atom Count34
Formal Charge0
Complexity581
SMILES
CC1=CC(=C(C(=C1OC(=O)C)C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)OC
InChI
InChI=1S/C31H52O3/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-29-27(7)31(34-28(8)32)26(6)21-30(29)33-9/h19,21-24H,10-18,20H2,1-9H3
InChIKey
RFKDJOYGLRDSHK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxy-2,6-dimethyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)phenyl acetate
CAS: 37570-32-4
CID: 172990420
Formula: C31H52O3
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP311.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Exact Mass472.39164552
Monoisotopic Mass472.39164552
Topological Polar Surface Area35.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes