Acetone-2-13C

Base Information

• Chemical Name: Acetone-2-13C
• CAS No.: 3881-06-9
• Molecular Formula: C3H6 O
• Molecular Weight: 59.069
• European Community (EC) Number: 686-148-2
• DSSTox Substance ID: DTXSID301335025
• Nikkaji Number: J1.839.882F
• Mol file: 3881-06-9.mol

Synonyms:Acetone-2-13C;3881-06-9;(213C)propan-2-one;DTXSID301335025;Acetone-2-13C, 99 atom % 13C

Chemical Property of Acetone-2-13C

Chemical Property:

• Vapor Pressure: 184 mm Hg ( 20 °C)
• Melting Point: -94 °C(lit.)
• Refractive Index: n20/D 1.359(lit.)
• Boiling Point: 56 °C(lit.)
• Flash Point: 1 °F
• PSA: 17.07000
• Density: 0.804 g/mL at 25 °C
• LogP: 0.59530
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 59.045219646
• Heavy Atom Count: 4
• Complexity: 26.3

Purity/Quality:

99% ^*data from raw suppliers

Acetone-2-13C 99 atom % 13C ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xi
• Statements: 41-67-66-36-11
• Safety Statements: 16-26-3/7-36-9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C
• Isomeric SMILES: C[13C](=O)C

Technology Process of Acetone-2-13C

There total 4 articles about Acetone-2-13C which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C5(CH3)5TiClOTiClC5(CH3)5O(13)C(CH3)2 → [2-(13C)]acetone (3881-06-9) + 13C labeled 2-propanol (21388-65-8)

Guidance literature:

With oxygen; In hexane; stirring in an O2 atmosphere;

DOI:10.1039/c39890000617

Reference yield:

C5(CH3)5Ti(CH3)O(CH3)TiC5(CH3)5O(13)C(CH3)2 → [2-(13C)]acetone (3881-06-9) + 13C labeled 2-propanol (21388-65-8)

Guidance literature:

With oxygen; In hexane; stirring in O2 atmosphere;

DOI:10.1039/c39890000617

Reference yield:

[1-13C]-acetic acid (1563-79-7) → [2-(13C)]acetone (3881-06-9) + 2-13C isobutene (63750-13-0) + carbon dioxide (1111-72-4)

Guidance literature:

With Zn₂Zr₈O(x); at 449.84 ℃;

DOI:10.1021/cs501018k

upstream raw materials:

dihydrogen peroxide

[1-13C]-acetic acid

Downstream raw materials:

13C labeled 2-propanol

acetone[2-¹³C,d₆]

[1-¹³C]₄-aminophenol

[(2,6-bis(di-tert-butylphosphinito)phenyl)Ir(H)(triethylsilane-κH)][B(C6F5)4]

Refernces

• 1、 Flores, Juan Carlos,Mena, Miguel,Royo, Pascual,Serrano, Ricardo. "The Formation of Acetone Complexes from the Reaction of CO with 2(μ-O) (Y=Me, Cl) and their Decomposition Reactions". . p. 617 - 618. Retrieved 2007/10/02.