Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester
TL;DR: Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester (CAS 67952-56-1) is a chemical compound with molecular formula C14H20O2 and molecular weight 220.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-tert-butylbenzoate
Also Known As: Isopropyl p-tert-butylbenzoate, isopropyl4- benzoate, propan-2-yl 4-tert-butylbenzoate, Isopropyl 4-(1,1-dimethylethyl)benzoate, Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester
| Molecular Formula | C14H20O2 |
|---|---|
| Molecular Weight | 220.15 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 220.14633 |
| Heavy Atoms | 16 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 67952-56-1 |
|---|---|
| SMILES | CC(C)OC(=O)C1=CC=C(C=C1)C(C)(C)C |
| InChIKey | RTUBKODHZNPRDT-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester (CAS 67952-56-1), with molecular formula C14H20O2 and molecular weight 220.15 g/mol. IUPAC: propan-2-yl 4-tert-butylbenzoate.
Chemical Property Profile of Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester
Property Insights of Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester
The XLogP value of 4.9 indicates that Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester has 0 hydrogen bond donor(s) and 2 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, 4-(1,1-dimethylethyl)-, 1-methylethyl ester?
The CAS number of Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester is 67952-56-1.
What is the molecular formula of Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester?
The molecular formula of Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester is C14H20O2.
What is the molecular weight of Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester?
The molecular weight of Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester is 220.15 g/mol.
Where can I buy Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester?
You can request a quote for Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.