Acetic acid-¹³C₂ - ≥99 atom% 13C,≥98% , CAS No.16651-47-1

CAS: 16651-47-1 Cat. No.: A473850 Formula: ¹³C₂H₄O₂ Molecular Weight: 62.04 EC Number: 686-076-1

GRADE & PURITY ≥99 atom% 13C,≥98%

Synonyms

[1,2-13C2] Acetic acid | Acetic acid-13C2 | Acetic acid-13C2, 99 atom % 13C | J-010293 | MFCD00037367 | Acetic acid (1,2-¹³C₂, 99%)

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

[1,2-13C2] Acetic acid | Acetic acid-13C2 | Acetic acid-13C2, 99 atom % 13C | J-010293 | MFCD00037367 | Acetic acid (1,2-¹³C₂, 99%)

Specifications & Purity

≥99 atom% 13C,≥98%

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99 atom% 13C,≥98%

Names and Identifiers

Canonical Smiles

[13CH3][13C](O)=O

IUPAC Name

acetic acid

InChIKey

QTBSBXVTEAMEQO-ZDOIIHCHSA-N

INCHI

1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1,2+1

Isomeric SMILES

[13CH3][13C](=O)O

Alternate CAS

64-19-7(unlabelled)

Molecular Weight

62.04

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: Moisture sensitive；Light sensitive
• Flash Point(°F): 104.0 °F
• Boil Point(°C): 117-118 °C (lit.)
• Melt Point(°C): 16.2 °C (lit.)
• Molecular Weight: 62.037 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 62.0278 Da
• Monoisotopic Mass: 62.0278 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 31.000
• Isotope Atom Count: 2
• 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

Frequently Asked Questions

What is the purity of this product?

This product is isotopically enriched to ≥99 atom% carbon-13. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 16651-47-1, the molecular formula is 13C2H4O2, and the molecular weight is 62.04 g/mol. InChIKey QTBSBXVTEAMEQO-ZDOIIHCHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.