malic acid, sodium salt
- Iupac Name：sodium;2-hydroxybutanedioate
- CAS No.: 3105-51-9
- Molecular Weight：155.06
- Modify Date.: 2022-11-26 16:38
- Introduction:
Food Additives -> ACIDITY_REGULATOR; HUMECTANT; -> JECFA Functional Classes
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1. Names and Identifiers
- 1.1 Name
- malic acid, sodium salt
- 1.2 Synonyms
Butanedioic acid, hydroxy-, sodium salt EINECS 221-460-0 hydroxy-butanedioic aci sodium salt
- 1.3 CAS No.
- 3105-51-9
- 1.4 CID
- 197014
- 1.5 EINECS(EC#)
- 221-460-0;254-952-9
- 1.6 Molecular Formula
- C4H4NaO5- (isomer)
- 1.7 Inchi
- InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-2
- 1.8 InChIkey
- DOJOZCIMYABYPO-UHFFFAOYSA-L
- 1.9 Canonical Smiles
- C(C(C(=O)[O-])O)C(=O)[O-].[Na+]
- 1.10 Isomers Smiles
- C(C(C(=O)[O-])O)C(=O)[O-].[Na+]
2. Properties
- 2.1 Boiling point
- 306.4 °C at 760 mmHg
- 2.1 Flash Point
- 153.4 °C
- 2.1 Precise Quality
- 154.99564251
- 2.1 PSA
- 101 ?2
3. Other Information
- 3.0 Manufacturing Info
- Butanedioic acid, 2-hydroxy-, sodium salt (1:?): ACTIVE
4. Computational chemical data
- Molecular Weight: 155.06g/mol
- Molecular Formula: C4H4NaO5-
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 154.99564251
- Monoisotopic Mass: 154.99564251
- Complexity: 118
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 101
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADcYBgOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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