| Typical physical and chemical properties | |
|---|---|
| Catalog Number | ACM82975937 |
| Product Name | Mono[2-(carboxymethyl)hexyl] phthalate |
| CAS | 82975-93-7 |
| Structure |  |
| Synonyms | 1,2-Benzenedicarboxylic acid, 1-(2-(carboxymethyl)hexyl) ester |
| IUPAC Name | 2-[2-(Carboxymethyl)hexoxycarbonyl]benzoic acid |
| Molecular Weight | 308.33 |
| Molecular Formula | C16H20O6 |
| Canonical SMILES | CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O |
| InChI | InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20) |
| InChIKey | CCNOZWPVQWCJFK-UHFFFAOYSA-N |
| Complexity | 392 |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 308.12598835 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Monoisotopic Mass | 308.12598835 |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 101 Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| MSDS | Download MSDS |
| COA | Download COA |
| Spec Sheet | Download Spec Sheet |
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