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Vitamin A Impurity 76

CAT: 1299-RM-V308676-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V308676-01Size:10 mg
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CAS Number
128759-88-6
Synonyms
Diethyl ((2E,4E) -3-methyl-5- (2,6,6-trimethylcyclohex-1-en-1-yl) penta-2,4-dien-1-yl) phosphonate
Molecular Formula
C19H33O3P
Molecular Weight
340.44
Target Alternative Name
Vitamin A

Chemical Information

Vitamin A Impurity 76
CAS Number128759-88-6
PubChem CID11046086
IUPAC Name2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
Molecular FormulaC19H33O3P
Molecular Weight340.4
XLogP4.4
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity517
SMILES
CCOP(=O)(C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)OCC
InChI
InChI=1S/C19H33O3P/c1-7-21-23(20,22-8-2)15-13-16(3)11-12-18-17(4)10-9-14-19(18,5)6/h11-13H,7-10,14-15H2,1-6H3/b12-11+,16-13+
InChIKey
OXWMYIHZAKKTKJ-VUWKKMCJSA-N
Chemical Structure
2D Structure
2D structure of Vitamin A Impurity 76
CAS: 128759-88-6
CID: 11046086
Formula: C19H33O3P
MW: 340.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight340.4
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass340.21673191
Monoisotopic Mass340.21673191
Topological Polar Surface Area35.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity517
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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