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Epsilon-Caprolactam-d10

CAT: 0572-TRC-C175667-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C175667-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
169297-53-4
Synonyms
Hexahydro-3,4,5,6,7-d5-2H-azepin-2-one-3,4,5,6,7-d5
Hazard Statement
Harmful if swallowed.
Purity
>95% (GC)
Smiles
[2H]C1([2H])NC(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
Molecular Formula
C6HD10NO
Molecular Weight
123.22
InChI
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/i1D2,2D2,3D2,4D2,5D2
Additionnal Information
IUPAC name: 3,3,4,4,5,5,6,6,7,7-decadeuterioazepan-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

epsilon-Caprolactam-D10
CAS Number169297-53-4
PubChem CID12966980
IUPAC Name3,3,4,4,5,5,6,6,7,7-decadeuterioazepan-2-one
Molecular FormulaC6H11NO
Molecular Weight123.22
XLogP-0.1
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity90
SMILES
[2H]C1(C(=O)NC(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H]
InChI
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/i1D2,2D2,3D2,4D2,5D2
InChIKey
JBKVHLHDHHXQEQ-YXALHFAPSA-N
Chemical Structure
2D Structure
2D structure of epsilon-Caprolactam-D10
CAS: 169297-53-4
CID: 12966980
Formula: C6H11NO
MW: 123.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight123.22
XLogP3-0.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass123.146831434
Monoisotopic Mass123.146831434
Topological Polar Surface Area29.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity90.5
Isotope Atom Count10
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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