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Molecule
2-Hydroxy-1,2,3-Propanetricarboxylic Acid Hydrate (1:1)
CAS: 5949-29-1 · C6H10O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5949-29-1
- Molecular Formula
- C6H10O8
- Molecular Mass
- 210.14 g/mol
Identifiers
CAS Registry Number
5949-29-1
SMILES
O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
YASYEJJMZJALEJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.H2O/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);1H2
Names and Synonyms
- 2-Hydroxy-1,2,3-Propanetricarboxylic Acid Hydrate (1:1) Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, hydrate (1:1) Synonym
- Citric acid, monohydrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, monohydrate Synonym
- 2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1) Synonym
- 2-Hydroxy-1,2,3-propanetricarboxylic acid monohydrate Synonym
- Citronsyra Mono E 33-8-80MLT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.14 g/mol | CAS Common Chemistry |
| 210.138 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.H2O/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);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YASYEJJMZJALEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1) | 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 | 163.63 Ų | RDKit |
| LogP | -2.0732 | RDKit |
| Molar Refractivity | 40.705000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 210.03756728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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 = 210.14 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O8.
