Acetic acid-18O2

Base Information

• Chemical Name: Acetic acid-18O2
• CAS No.: 17217-83-3
• Molecular Formula: C2H4 O2
• Molecular Weight: 64.0538
• European Community (EC) Number: 630-667-9
• DSSTox Substance ID: DTXSID60583900
• Nikkaji Number: J1.834.496C
• Wikidata: Q82475511
• Mol file: 17217-83-3.mol

Synonyms:Acetic acid-18O2;17217-83-3;ACETIC-18O 2 ACID;(~18~O_2_)Acetic acid;DTXSID60583900;Acetic acid-18O2, 95 atom % 18O;J-010805

Chemical Property of Acetic acid-18O2

Chemical Property:

• Melting Point: 16.2 °C(lit.)
• Refractive Index: n20/D 1.3715(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 104 °F
• PSA: 37.30000
• Density: 1.116 g/mL at 25 °C
• LogP: 0.09090
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 64.02961935
• Heavy Atom Count: 4
• Complexity: 31

Purity/Quality:

97% ^*data from raw suppliers

Acetic acid-18O2 95 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 10-35
• Safety Statements: 16-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)O
• Isomeric SMILES: CC(=[18O])[18OH]

Technology Process of Acetic acid-18O2

There total 10 articles about Acetic acid-18O2 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: 91.6%

acetic acid (64-19-7,77671-22-8) + 18O-labeled water (14797-71-8) → [18O]-acetic acid (17217-83-3)

Guidance literature:

With hydrogenchloride; In neat (no solvent); at 100°C, exchange within 6 hours;;

DOI:10.1039/tf9343000508

Reference yield:

carbon monoxide (201230-82-2) → methanol (67-56-1) + propan-1-ol (71-23-8) + ethan18ol (10288-08-1) + [18O]-acetic acid (17217-83-3) + ethanol (64-17-5) + acetic acid (60321-43-9) + (18)O-incorporated 1-propanol (89017-37-8) + acetic acid (64-19-7,77671-22-8) + allyl alcohol (107-18-6)

Guidance literature:

With ¹⁸O-labeled water; for 1.16667h; Reagent/catalyst; Electrochemical reaction;

DOI:10.1021/jacs.8b03986

Reference yield:

ethane (74-84-0) → 18O-acetic acid (60321-43-9) + [18O]-acetic acid (17217-83-3) + ethanol (64-17-5) + acetic acid (60321-43-9) + <18O>-acetaldehyde (3752-37-2) + C2H6(18)O2 + acetic acid (64-19-7,77671-22-8)

Guidance literature:

With oxygen; ¹⁸O-labeled water; at 100 ℃; for 2h; Irradiation; Autoclave;

DOI:10.1039/d1sc00694k

upstream raw materials:

acetic acid

acetyl chloride

¹⁸O-labeled water

3,5-dimethyl-4-nitroisoxazole

Downstream raw materials:

2-[(tert-butylcarbamoyl-p-tolylmethyl)methylamino]ethylacetate-18O₂