SODIUM ACETATE-13C2
- Iupac Name：sodium;acetate
- CAS No.: 56374-56-2
- Molecular Weight：84.05
- Modify Date.: 2022-11-08 04:56
1. Names and Identifiers
- 1.1 Name
- SODIUM ACETATE-13C2
- 1.2 Synonyms
13C Labeled acetic acid sodium salt 13C Labeled sodium acetate acetic acid-13c2sodium salt ACETIC-13C2 ACID, SODIUM SALT SODIUM ACETATE (1,2-13C2) Sodium acetate trihydrate -13C2
- 1.3 CAS No.
- 56374-56-2
- 1.4 CID
- 23681132
- 1.5 Molecular Formula
- C2H3NaO2 (isomer)
- 1.6 Inchi
- InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i1+1,2+1;
- 1.7 InChIkey
- VMHLLURERBWHNL-AWQJXPNKSA-M
- 1.8 Canonical Smiles
- CC(=O)[O-].[Na+]
- 1.9 Isomers Smiles
- [13CH3][13C](=O)[O-].[Na+]
2. Properties
- 2.1 Melting point
- >300 °C (dec.)(lit.)
- 2.1 PSA
- 40.13000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Computational chemical data
- Molecular Weight: 84.05g/mol
- Molecular Formula: C2H3NaO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 84.00978329
- Monoisotopic Mass: 84.00978329
- Complexity: 34.6
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 40.1
- Heavy Atom Count: 5
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 2
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADcQBAMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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