Octan-2-one-d5

CAT: 0804-HY-W010409SSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-W010409SSize:1 mg

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Description

Octan-2-one-d5 is deuterated labeled Octan-2-one.

CAS Number

17827-52-0

Product Name Alternative

N-Hexyl methyl ketone-d5

UNSPSC

12352211

Target

Isotope-Labeled Compounds

Type

Isotope-Labeled Compounds

Related Pathways

Others

Field of Research

Others

Solubility

10 mM in DMSO

Smiles

CCCCCC([2H])([2H])C(C([2H])([2H])[2H])=O

Molecular Formula

C8H11D5O

Molecular Weight

133.24

References & Citations

[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.

Shipping Conditions

Room temperature

Scientific Category

Isotope-Labeled Compounds

Clinical Information

No Development Reported

Chemical Information

Octan-2-one-d5

CAS Number	17827-52-0
PubChem CID	11355504
IUPAC Name	1,1,1,3,3-pentadeuteriooctan-2-one
Molecular Formula	C8H16O
Molecular Weight	133.24
XLogP	2.4
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Heavy Atom Count	9
Formal Charge	0
Complexity	76

SMILES

[2H]C([2H])([2H])C(=O)C([2H])([2H])CCCCC

InChI

InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3/i2D3,7D2

InChIKey

ZPVFWPFBNIEHGJ-RCIWAKOPSA-N

Chemical Structure

2D Structure

CAS: 17827-52-0

CID: 11355504

Formula: C8H16O

MW: 133.24

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	133.24
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	133.151498859
Monoisotopic Mass	133.151498859
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	76.6
Isotope Atom Count	5
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
OR46056	Octan-2-one
CAA71623-01	Bicyclo[2.2.2]octan-2-one
OR6025-01	Octan-3-one
TRC-S699595-1G	Spiro[2.5]octan-6-one
CAA20598-01	Spiro[2.5]octan-4-one
OR304408	Spiro[3.4]octan-2-one
OR304436	Spiro[2.5]octan-5-one
OR1067729-01	Bicyclo[4.2.0]octan-2-one
FAA01982-01	Bicyclo[3.2.1]octan-2-one
TRC-A965798-100MG	2-Azabicyclo[2.2.2]octan-3-one

Octan-2-one-d5

Chemical Information

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