Acetic acid-d₄ - ≥99.5 atom% D , CAS No.1186-52-3

CAS: 1186-52-3 Cat. No.: A111246 Peso molecular: 64.08 Beilstein Registry Number: 1748971 Número EC: 214-693-4

GRADE & PURITY ≥99.5 atom% D

Synonyms

Acetic Acid D4 >99.5% | 2-AMINO-6-CHLORO-9H-PURINE-9-ACETICACID | Acetic acid-d4 | ?ACETIC-D3 ACID-D | ACETIC-D3 ACID-D(6CI,7CI,8CI,9CI) | EINECS 214-693-4 | Acetic acid-d4, >=99.5 atom % D, contains 0.03 % (v/v) TMS | Acetic acid-d4, '100%', 99.96 atom %

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Acetic acid-d4 (Tetradeuteroacetic acid), a deuterated carboxylic acid, is the tetradeuterated form of acetic acid. Its dissociation constant has been evaluated in deuterium oxide (D2O) by an emf method.

Specifications

Sinónimos

Acetic Acid D4 >99.5% | 2-AMINO-6-CHLORO-9H-PURINE-9-ACETICACID | Acetic acid-d4 | ?ACETIC-D3 ACID-D | ACETIC-D3 ACID-D(6CI, 7CI, 8CI, 9CI) | EINECS 214-693-4 | Acetic acid-d4, >=99.5 atom % D, contains 0.03 % (v/v) TMS | Acetic acid-d4, '100%', 99.96 atom %

Especificaciones y pureza

≥99.5 atom% D

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥99.5 atom% D

Nombres e identificadores

• Pubchem Sid: 504760829
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760829
• Sonrisas canónicas: CC(=O)O
• IUPAC Name: deuterio 2,2,2-trideuterioacetate
• InChIKey: QTBSBXVTEAMEQO-GUEYOVJQSA-N
• INCHI: 1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
• Isómeros SMILES: [2H]C([2H])([2H])C(=O)O[2H]
• WGK Alemania: 3
• Número ONU: 2789
• Grupo de embalaje: II
• Peso molecular: 64.08
• Beilstein: 1748971
• Reaxy-Rn: 506007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506007&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in water, ethanol and ether.
• Sensibilidad: Light sensitive,Hygroscopic.
• Índice de refracción: 1.368
• Punto de inflamación (°F): 104 °F
• Punto de inflamación (°C): 40 °C
• Punto de ebullición (°C): 115.5°C
• Punto de fusión (°C): 15-16°C
• Peso molecular: 64.080 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 64.0462 Da
• Monoisotopic Mass: 64.0462 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 31.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Yunheng Yao, Longlv Bai, Haifeng Tian, Xinzi Wu, Nianjie Zhang, Lunpeng Wu, Yifan Jia, Xiuli Ren.  (2021)  A fluorinated chitosan-based QuEChERS method for simultaneous determination of 20 organophosphorus pesticide residues in ginseng using GC–MS/MS.  BIOMEDICAL CHROMATOGRAPHY,  35  (12): (e5209).  [PMID:34216008] [10.1002/bmc.5209]

2. Yafei Zhang, Xiaojing Tian, Kai Zhang, Kaixuan Zhao, Yang Wang, Chenwei Ma, Jingjing Guo, Wenhang Wang.  (2024)  Construction of phenolic acids grafted chitosan bioactive microspheres to reduce oxidation and iron absorption in meat digestion.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38490376] [10.1016/j.ijbiomac.2024.130897]

3. Qiuyi Jing, Hong Pan, Xiaoli Li, Yaya Fan, Jingshan Shi, Chao Fang, Fuguo Shi.  (2025)  Covalent protein modification by multiple reactive dialdehyde metabolites of catalpol via intestinal bioactivation.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:40156966] [10.1016/j.jpba.2025.116841]

4. Junren Xu, Jing Lu, Shanliang Fu, Na Li, Yiqiao Zhao, Kunbo Wang, Zhonghua Liu, Taolin Chen, Jianan Huang, Mingzhi Zhu.  (2025)  Simultaneous detection of amino acids and short-chain fatty acids in tea using rapid pre-column derivatization coupled with GC–MS: Exploring their spatial distribution in tea trees and the impact of processing techniques on their content.  FOOD CHEMISTRY,      [PMID:40117814] [10.1016/j.foodchem.2025.143800]