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Molecule
Monosodium Citrate
CAS: 18996-35-5 · C6H8NaO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18996-35-5
- Molecular Formula
- C6H8NaO7
- Molecular Mass
- 215.11 g/mol
Identifiers
CAS Registry Number
18996-35-5
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na]
InChI Key
OQUFOZNPBIIJTN-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
Names and Synonyms
- Monosodium Citrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt (1:1) Synonym
- Citric acid, monosodium salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, monosodium salt Synonym
- Sodium citrate (NaC6H7O7) Synonym
- Monosodium citrate Synonym
- Sodium dihydrogen citrate Synonym
- Monosodium dihydrogen citrate Synonym
- Citrofluyl Synonym
- E 331i Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.11 g/mol | CAS Common Chemistry |
| 215.113 g/mol | RDKit | |
| 216.121 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Monosodium_citrate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=OQUFOZNPBIIJTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Monosodium citrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -1.6292999999999989 | RDKit |
| -1.6293 | RDKit | |
| Molar Refractivity | 42.845200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 215.016771876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 215.11 g/mol. Edit any field — others recompute live.
