Acetic acid-d - ≥99 atom% D , CAS No.758-12-3

CAS: 758-12-3 Cat. No.: A140018 Formula: [2H]C₂H₃O₂ Molecular Weight: 61.06 Beilstein Registry Number: 1739249 EC Number: 212-059-1

GRADE & PURITY ≥99 atom% D

Synonyms

ACETIC ACID-D|758-12-3|deuterio acetate|Acetic acid-d1|Acetic(2H)acid|Acetic (2H)acid|Monodeuteroacetic Acid|EINECS 212-059-1|MFCD00051050|Acetic (acid-d)|ethan(?H)oic acid|CH3COOD|(O-~2~H)Acetic acid|Acetic acid-d, 99 atom % D|DTXSID70997190|AKOS01589295

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Acetic acid-d (Monodeuteroacetic acid) is the monodeuterated form of acetic acid, in which the hydrogen atom of hydroxyl group has been replaced by deuterium (D). Infrared spectral studies of its vapors at 150°C in the range of 2-25μ have been reported.

Specifications

Synonyms

ACETIC ACID-D | 758-12-3 | deuterio acetate | Acetic acid-d1 | Acetic(2H)acid | Acetic (2H)acid | Monodeuteroacetic Acid | EINECS 212-059-1 | MFCD00051050 | Acetic (acid-d) | ethan(?H)oic acid | CH3COOD | (O-~2~H)Acetic acid | Acetic acid-d, 99 atom % D | DTXSID70997190 | AKOS01589295

Specifications & Purity

≥99 atom% D

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥99 atom% D

Names and Identifiers

• Pubchem Sid: 508811893
• Canonical Smiles: CC(=O)O
• IUPAC Name: deuterio acetate
• InChIKey: QTBSBXVTEAMEQO-DYCDLGHISA-N
• INCHI: 1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i/hD
• Isomeric SMILES: [2H]OC(=O)C
• WGK Germany: 3
• UN Number: 2789
• Packing Group: II
• Molecular Weight: 61.06
• Beilstein: 1739249
• 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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• x_flash_point_drop_fahrenheit: 104°F
• x_flash_point_drop_centigrade: 40 °C
• x_boil_point_char: 116-117℃
• x_melt_point_char: 15-16℃
• Molecular Weight: 61.060 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 61.0274 Da
• Monoisotopic Mass: 61.0274 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 31.000
• Isotope Atom Count: 1
• 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