| CAS Number | 26347-98-8 |
| Catalog Number | AG003APB(AGN-PC-0R29KC) |
| Chemical Name | Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester |
| IUPAC Name | [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate |
| InChI | InChI=1S/C22H36O6/c1-20(2,3)16-9-15(10-17(19(16)27)21(4,5)6)7-8-18(26)28-14-22(11-23,12-24)13-25/h9-10,23-25,27H,7-8,11-14H2,1-6H3 |
| InChI Key | RQYISMPLEFNMLU-UHFFFAOYSA-N |
| MDL Number | MFCD32206581 |
| Molecular Formula | C22H36O6 |
| Molecular Weight | 396.5176 |
| SMILES | CC(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)CCC(=O)OCC(CO)(CO)CO |
| UNII | A8VXR0397K |
| Synonyms | UNII-A8VXR0397K,
A8VXR0397K,
26347-98-8,
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester,
Agidol 110,
Agidol-110,
SCHEMBL1316059,
Pentaerythritol 3,5-di-tert-butyl-4-hydroxyhydrocinnamate,
Pentaerythritol mono(3,5-di-tert-butyl-4-hydroxyhydrocinnamate),
3-[3,5-Di(tert-butyl)-4-hydroxyphenyl]propionic acid 2,2-bis(hydroxymethyl)-3-hydroxypropyl ester,
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| Complexity | 454 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 396.251g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 396.524g/mol |
| Monoisotopic Mass | 396.251g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number