Ammonium acetate - ≥99.996% metals basis , CAS No.631-61-8

CAS: 631-61-8 Cat. No.: A112061 Formula: C₂H₇NO₂ Molecular Weight: 77.08 Beilstein Registry Number: 4186741 EC Number: 211-162-9

GRADE & PURITY ≥99.996% metals basis

Synonyms

AMMONIUM ACETATE|631-61-8|Acetic acid, ammonium salt|Azanium Acetate|acetic acid ammonium salt|ammoniumacetate|azanium;acetate|ammonium ethanoate|AcONH4|CH3COONH4|CH3CO2NH4|UNII-RRE756S6Q2|HSDB 556|RRE756S6Q2|NH4OAc|AMMONIUM ACETICUM|EINECS 211-162-9|AI3-

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

AMMONIUM ACETATE | 631-61-8 | Acetic acid, ammonium salt | Azanium Acetate | acetic acid ammonium salt | ammoniumacetate | azanium;acetate | ammonium ethanoate | AcONH4 | CH3COONH4 | CH3CO2NH4 | UNII-RRE756S6Q2 | HSDB 556 | RRE756S6Q2 | NH4OAc | AMMONIUM ACETICUM | EINECS 211-162-9 | AI3-

Specifications & Purity

≥99.996% metals basis

Storage

Desiccated,Room temperature

Shipped In

Normal

Purity

≥99.996% metals basis

Names and Identifiers

Pubchem Sid

528769500

Canonical Smiles

CC(=O)[O-].[NH4+]

IUPAC Name

azanium;acetate

InChIKey

USFZMSVCRYTOJT-UHFFFAOYSA-N

INCHI

1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3

Isomeric SMILES

CC(=O)[O-].[NH4+]

WGK Germany

1

RTECS

AF3675000

Molecular Weight

77.08

Beilstein

4186741

Reaxy-Rn

10774525

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10774525&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 Organic nitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - 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: ammonium salt - acetate salt

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

• Melt Point(°C): 114°C
• Molecular Weight: 77.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 77.0477 Da
• Monoisotopic Mass: 77.0477 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 25.500
• Isotope Atom Count: 0
• 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: 2

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