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Pyren-1-yl acetate-d9

CAT: 0804-HY-W754614-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W754614-01Size:10 mg
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Description
Pyren-1-yl acetate-d9 is the deuterium labeled Pyren-1-yl acetate.
CAS Number
1246820-93-8
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Smiles
[2H]C1=C(C2=C3C(C([2H])=C(C4=C(C([2H])=C(C1=C43)OC(C)=O)[2H])[2H])=C(C([2H])=C2[2H])[2H])[2H]
Molecular Formula
C18H3D9O2
Molecular Weight
269.34
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

1-Pyrenol-d9 Acetate
CAS Number1246820-93-8
PubChem CID71751885
IUPAC Name(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl) acetate
Molecular FormulaC18H12O2
Molecular Weight269.3
XLogP4.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity391
SMILES
[2H]C1=C(C2=C3C(=C1[2H])C(=C(C4=C(C(=C(C(=C43)C(=C2[2H])[2H])[2H])[2H])OC(=O)C)[2H])[2H])[2H]
InChI
InChI=1S/C18H12O2/c1-11(19)20-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKey
XMAPHCGFUPXIEN-JGBJNMEESA-N
Chemical Structure
2D Structure
2D structure of 1-Pyrenol-d9 Acetate
CAS: 1246820-93-8
CID: 71751885
Formula: C18H12O2
MW: 269.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight269.3
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass269.140220335
Monoisotopic Mass269.140220335
Topological Polar Surface Area26.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity391
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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