1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)
TL;DR: 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) (CAS 17831-67-3) is a chemical compound with molecular formula C28H30O4 and molecular weight 430.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
Also Known As: 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate), 1,3-phenylene bis(4-tert-butylbenzoate), [3-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate, 1,3-PHENYLENE BIS[4-(1,1-DIMETHYLETHYL)BENZOATE], Benzoic acid, 4-(1,1-dimethylethyl)-, 1,3-phenylene ester
| Molecular Formula | C28H30O4 |
|---|---|
| Molecular Weight | 430.21 g/mol |
| LogP | 8.1 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 430.21442 |
| Heavy Atoms | 32 |
| Complexity | 571.0 |
Chemical Identifiers
| CAS Number | 17831-67-3 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C |
| InChIKey | AFAZGSWKIZVRSR-UHFFFAOYSA-N |
Product Overview
1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) (CAS 17831-67-3), with molecular formula C28H30O4 and molecular weight 430.21 g/mol. IUPAC: [3-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate.
Chemical Property Profile of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)
Property Insights of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)
The XLogP value of 8.1 indicates that 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)?
The CAS number of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) is 17831-67-3.
What is the molecular formula of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)?
The molecular formula of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) is C28H30O4.
What is the molecular weight of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)?
The molecular weight of 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) is 430.21 g/mol.
Where can I buy 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)?
You can request a quote for 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.