Overview
| Molecular Formula | C6H8O7·H2O |
|---|---|
| Chemical Name | Citric acid monohydrate |
Properties
| Molecular Weight (g/mol) | 210.14 g/mol |
|---|---|
| SMILES Notation | OC(C(O)=O)CC(C(=O)O)O.O |
| InChI String | InChI=1S/C6H8O7.H2O/c7-3(8)1-2-4(9)5(10)6(11)12;/h4,9H,1-2H2,(H,7,8)(H,10,11,12);1H2 |
| InChI Key | KRKNYBCHXYNGOX-UFTZEXNXSA-N |
| IUPAC Name | 2-hydroxypropane-1,2,3-tricarboxylic acid monohydrate |
| LogP (Partition Coefficient) | -1.72 (same as anhydrous) |
| Exact Mass (g/mol) | 210.037 |
| Monoisotopic Mass (g/mol) | 210.037 g/mol |
| Topological Polar Surface Area (Ų) | 151.75 Ų |
| Molecular Complexity | Low to moderate |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 14 |
Product 2, C₈H₁₀N₄O₂
Product Code : 11200
CAS Number : 58-08-2
Overview
| Molecular Formula | C11H17NO2 |
|---|---|
| Chemical Name | 91-99-6, M-TOLYLDIETHANOLAMINE |
Properties
| Molecular Weight (g/mol) | 195.26 |
|---|---|
| SMILES Notation | CC1=CC(=CC=C1)N(CCO)CCO |
| InChI String | InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3 |
| InChI Key | VMNDRLYLEVCGAG-UHFFFAOYSA-N |
| IUPAC Name | 2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol |
| LogP (Partition Coefficient) | 1.4 |
| Exact Mass (g/mol) | 195.125928785 |
| Monoisotopic Mass (g/mol) | 195.125928785 |
| Topological Polar Surface Area (Ų) | 43.7 |
| Molecular Complexity | 146 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 14 |
Product 3, C₉H₈O₄
Product Code : 11201
CAS Number : 50-78-2
Overview
| Molecular Formula | C11H17NO2 |
|---|---|
| Chemical Name | 91-99-6, M-TOLYLDIETHANOLAMINE |
Properties
| Molecular Weight (g/mol) | 195.26 |
|---|---|
| SMILES Notation | CC1=CC(=CC=C1)N(CCO)CCO |
| InChI String | InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3 |
| InChI Key | VMNDRLYLEVCGAG-UHFFFAOYSA-N |
| IUPAC Name | 2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol |
| LogP (Partition Coefficient) | 1.4 |
| Exact Mass (g/mol) | 195.125928785 |
| Monoisotopic Mass (g/mol) | 195.125928785 |
| Topological Polar Surface Area (Ų) | 43.7 |
| Molecular Complexity | 146 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 14 |