Acetic anhydride-¹³C₄ - ≥99 atom% 13C,≥98% , CAS No.114510-14-4

CAS: 114510-14-4 Cat. No.: A302240 Molecular Weight: 106.06 EC Number: 686-046-8

GRADE & PURITY ≥99 atom% 13C,≥98%

Synonyms

Acetic anhydride-13C4|114510-14-4|Acetic-1,2-13C2 acid,1,1'-anhydride|ACETIC ANHYDRIDE-1,1',2,2'-13C4|SCHEMBL1330344|AKOS015910644|Acetic anhydride-13C4, 99 atom % 13C|(1,2-??C?)acetyl (1,2-??C?)acetate

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Acetic anhydride-13C4 | 114510-14-4 | Acetic-1, 2-13C2 acid, 1, 1'-anhydride | ACETIC ANHYDRIDE-1, 1', 2, 2'-13C4 | SCHEMBL1330344 | AKOS015910644 | Acetic anhydride-13C4, 99 atom % 13C | (1, 2-??C?)acetyl (1, 2-??C?)acetate

Specifications & Purity

≥99 atom% 13C, ≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥99 atom% 13C, ≥98%

Names and Identifiers

• Pubchem Sid: 504768225
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768225
• Canonical Smiles: CC(=O)OC(=O)C
• IUPAC Name: acetyl acetate
• InChIKey: WFDIJRYMOXRFFG-JCDJMFQYSA-N
• INCHI: 1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1+1,2+1,3+1,4+1
• Isomeric SMILES: [13CH3][13C](=O)O[13C](=O)[13CH3]
• Molecular Weight: 106.06
• Reaxy-Rn: 9995434
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9995434&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid anhydrides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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: Light & Moisture sensitive
• Refractive Index: 1.39 (lit.)
• Flash Point(°C): 49 °C
• Boil Point(°C): 138-140°C (lit.)
• Melt Point(°C): −73°C (lit.)
• Molecular Weight: 106.059 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 106.045 Da
• Monoisotopic Mass: 106.045 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 83.100
• 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