Back to Search
2-Hydroxy-1,2,3-Propanetricarboxylic Acid Hydrate (1:1)
CAS: 5949-29-1 | C6H10O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5949-29-1
Molecular Formula:
C6H10O8
Molecular Mass:
210.14 g/mol
Names and Synonyms:
2-Hydroxy-1,2,3-Propanetricarboxylic Acid Hydrate (1:1)
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, hydrate (1:1)
Citric acid, monohydrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, monohydrate
2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)
2-Hydroxy-1,2,3-propanetricarboxylic acid monohydrate
Citronsyra Mono E 33-8-80MLT
Identifiers:
SMILES:
O.O=C(O)CC(O)(CC(=O)O)C(=O)O
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
Key Properties
Melting Point
135 °C
CAS Common Chemistry
Density
1.50 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.14 g/mol | CAS Common Chemistry |
| 210.138 g/mol | RDKit | |
| 210.03756728 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 | RDKit |
