Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate
TL;DR: Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate (CAS 37622-59-6) is a chemical compound with molecular formula C22H30O9 and molecular weight 438.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(butyl 3,5-dihydroxybenzoate);hydrate
Also Known As: alpha-Resorcylic acid, butyl ester, hemihydrate, butyl 3,5-dihydroxybenzoate hydrate, C11H14O4.1/2H2O, 3,5-Dihydroxybenzoic acid butyl ester hemihydrate, BENZOIC ACID, 3,5-DIHYDROXY-, BUTYL ESTER, HEMIHYDRATE
| Molecular Formula | C22H30O9 |
|---|---|
| Molecular Weight | 438.19 g/mol |
| LogP | 3.28 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 438.189 |
| Heavy Atoms | 31 |
| Complexity | 195.0 |
Chemical Identifiers
| CAS Number | 37622-59-6 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC(=CC(=C1)O)O.CCCCOC(=O)C1=CC(=CC(=C1)O)O.O |
| InChIKey | UIDWBEXUSVLIBV-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate (CAS 37622-59-6), with molecular formula C22H30O9 and molecular weight 438.19 g/mol. IUPAC: bis(butyl 3,5-dihydroxybenzoate);hydrate.
Chemical Property Profile of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate
Property Insights of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate
The XLogP value of 3.28 indicates that Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate. Following Lipinski's Rule of Five, Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate?
The CAS number of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate is 37622-59-6.
What is the molecular formula of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate?
The molecular formula of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate is C22H30O9.
What is the molecular weight of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate?
The molecular weight of Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate is 438.19 g/mol.
Where can I buy Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate?
You can request a quote for Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3,5-dihydroxy-, butyl ester, hemihydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.