1563-79-7

Basic information

• Product Name: ACETIC-1-13C ACID
• Synonyms: ACETIC-1-13C ACID, 99 ATOM % 13C;(1-13C)Acetic acid 99 atom % 13C;(1-13C)Ethanoic acid;D4, 98%);Acetic acid-1-13C;ACETIC ACID (1-13C);ACETIC-1-13C ACID
• CAS NO: 1563-79-7
• Molecular Formula: C₂H₄O₂
• Molecular Weight: 61.06
• Product Categories: Alphabetical Listings;AStable Isotopes;MRI/MRSChemical Synthesis;Organic Acids;Stable Isotopes;Synthetic Reagents
• Mol File: 1563-79-7.mol
• Article Data: 10

Chemical Properties

• Melting Point: 16.2 °C(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 104 °F
• Appearance: /
• Density: 1.066 g/mL at 25 °C
• Refractive Index: n20/D 1.372(lit.)
• Storage Temp.: Refrigerator
• Solubility: Chloroform (Slightly), Methanol (Slightly)
• BRN: 1699486
• CAS DataBase Reference: ACETIC-1-13C ACID(CAS DataBase Reference)
• NIST Chemistry Reference: ACETIC-1-13C ACID(1563-79-7)
• EPA Substance Registry System: ACETIC-1-13C ACID(1563-79-7)

Safety Data

• Hazard Codes: C
• Statements: 10-35
• Safety Statements: 23-26-45
• RIDADR: UN 2789 8/PG 2
• WGK Germany: 1
• RTECS: AF1225000
• F: 3-10
• Hazardous Substances Data: 1563-79-7(Hazardous Substances Data)

Usage

General Description

Acetic-1-13C acid is a compound containing a carbon-13 isotope, commonly used in research and analytical chemistry for labeling purposes. It is a stable, non-radioactive isotope of carbon that can be easily traced and detected in various molecules and compounds. Acetic-1-13C acid is particularly useful in studies of metabolic pathways, chemical reactions, and biological processes, as it allows for the precise tracking of carbon atoms in target substances. Its applications include isotopic labeling of proteins, nucleic acids, and small molecules for use in NMR spectroscopy, mass spectrometry, and other analytical techniques. Additionally, it serves as a valuable tool for understanding the mechanisms of chemical and biological processes at the molecular level.

InChI:InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2+1

Upstream product

• 3881-06-9 [2-(13C)]acetone 
• 34557-54-5 methane 
• 917-64-6 methyl magnesium iodide 
• 124-38-9 carbon dioxide 
• 51956-33-3 [13C]barium carbonate 
• 77-78-1 dimethyl sulfate 
• 1173022-25-7 [7,8-¹³C]-aspirin 
• 1111-72-4 carbon dioxide 
• 14742-23-5 ethanol-1-13C 
• 6532-48-5 methane 
• 1641-69-6 [13C]Carbon monoxide 
• 1309964-29-1 C₁₅⁽¹³⁾CH₂₃NO₃S₂ 
• 7722-84-1 dihydrogen peroxide 
• 75-16-1 methylmagnesium bromide 

Downstream Products

• 61203-71-2 ethyl (1-13C)-bromoacetate 
• 79385-25-4 <1-13C>acetyl bromide 
• 14742-23-5 ethanol-1-13C 
• 1520-57-6 [1-13C]acetyl chloride 
• 57858-24-9 [1-13C]bromoacetic acid 
• 72450-41-0 benzyl <1-13C>acetate 
• 332900-02-4 [⁽¹³⁾CO]-1-[2,4,6-tris(benzyloxy)phenyl]ethanone 
• 220691-43-0 phenyl 3-O-(acetyl-1-13C)-2,4,6-tri-O-benzyl-1-thio-β-D-galactopyranoside 
• 220691-39-4 phenyl O-(2,3,4-tri-O-benzyl-α-L-fucopyranosyl)-(1-3)-4-O-(acetyl-1-13C)-6-O-benzyl-2-deoxy-2-phthalimido-1-thio-β-D-glucopyranoside 
• 90980-78-2 acetic anhydride-1,1'-¹³C₂ 
• 3881-06-9 [2-(13C)]acetone 
• 63750-13-0 2-13C isobutene 
• 1111-72-4 carbon dioxide 
• 159301-42-5 <1-13C>-chloroacetyl chloride 

Relevant articles and documents

Highly efficient vanadium-catalyzed transformation of CH4 and CO to acetic acid

(Matrix presented) The VO(acac)2 (acac = 2,4-pentanedionato) catalyst in the presence of K2S2O8 and CF3COOH has been found to efficiently transform methane and CO to acetic acid selectively. The reaction of methane (5 atm) with CO (20 atm) at 80°C for 20 h gives acetic acid in 93% yield based on methane. Other vanadium compounds such as V2O3, V2O5, and NaVO3 and various vanadium-containing heteropolyacids such as H5PV2-MO10O40, H4PVW11O40, and H5SiVW11O40 also work as catalysts.

Real-Time Interrogation of Aspirin Reactivity, Biochemistry, and Biodistribution by Hyperpolarized Magnetic Resonance Spectroscopy

Hyperpolarized magnetic resonance spectroscopy enables quantitative, non-radioactive, real-time measurement of imaging probe biodistribution and metabolism in vivo. Here, we investigate and report on the development and characterization of hyperpolarized acetylsalicylic acid (aspirin) and its use as a nuclear magnetic resonance (NMR) probe. Aspirin derivatives were synthesized with single- and double-13C labels and hyperpolarized by dynamic nuclear polarization with 4.7 % and 3 % polarization, respectively. The longitudinal relaxation constants (T1) for the labeled acetyl and carboxyl carbonyls were approximately 30 seconds, supporting in vivo imaging and spectroscopy applications. In vitro hydrolysis, transacetylation, and albumin binding of hyperpolarized aspirin were readily monitored in real time by 13C-NMR spectroscopy. Hyperpolarized, double-labeled aspirin was well tolerated in mice and could be observed by both 13C-MR imaging and 13C-NMR spectroscopy in vivo.

Methane to acetic acid over Cu-exchanged zeolites: Mechanistic insights from a site-specific carbonylation reaction

The selective low temperature oxidation of methane is an attractive yet challenging pathway to convert abundant natural gas into value added chemicals. Copper-exchanged ZSM-5 and mordenite (MOR) zeolites have received attention due to their ability to oxidize methane into methanol using molecular oxygen. In this work, the conversion of methane into acetic acid is demonstrated using Cu-MOR by coupling oxidation with carbonylation reactions. The carbonylation reaction, known to occur predominantly in the 8-membered ring (8MR) pockets of MOR, is used as a site-specific probe to gain insight into important mechanistic differences existing between Cu-MOR and Cu-ZSM-5 during methane oxidation. For the tandem reaction sequence, Cu-MOR generated drastically higher amounts of acetic acid when compared to Cu-ZSM-5 (22 vs 4 μmol/g). Preferential titration with sodium showed a direct correlation between the number of acid sites in the 8MR pockets in MOR and acetic acid yield, indicating that methoxy species present in the MOR side pockets undergo carbonylation. Coupled spectroscopic and reactivity measurements were used to identify the genesis of the oxidation sites and to validate the migration of methoxy species from the oxidation site to the carbonylation site. Our results indicate that the CuII-O-CuII sites previously associated with methane oxidation in both Cu-MOR and Cu-ZSM-5 are oxidation active but carbonylation inactive. In turn, combined UV-vis and EPR spectroscopic studies showed that a novel Cu2+ site is formed at Cu/Al 0.2 in MOR. These sites oxidize methane and promote the migration of the product to a Bronsted acid site in the 8MR to undergo carbonylation.