Tert-butyl 2-methylbenzoate
TL;DR: Tert-butyl 2-methylbenzoate (CAS 20133-69-1) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-methylbenzoate
Also Known As: tert-butyl 2-methylbenzoate, tert-butyl2-methylbenzoate, o-toluic acid t-butyl ester, 1,1-Dimethylethyl 2-methylbenzoate, Benzoic acid, 2-methyl-, 1,1-dimethylethyl ester
| Molecular Formula | C12H16O2 |
|---|---|
| Molecular Weight | 192.12 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 192.11504 |
| Heavy Atoms | 14 |
| Complexity | 203.0 |
Chemical Identifiers
| CAS Number | 20133-69-1 |
|---|---|
| SMILES | CC1=CC=CC=C1C(=O)OC(C)(C)C |
| InChIKey | OTTAPBBGMIZOPJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tert-butyl 2-methylbenzoate (CAS 20133-69-1), with molecular formula C12H16O2 and molecular weight 192.12 g/mol. IUPAC: tert-butyl 2-methylbenzoate.
Chemical Property Profile of Tert-butyl 2-methylbenzoate
Property Insights of Tert-butyl 2-methylbenzoate
The XLogP value of 3.7 indicates that Tert-butyl 2-methylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Tert-butyl 2-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butyl 2-methylbenzoate 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 Tert-butyl 2-methylbenzoate?
The CAS number of Tert-butyl 2-methylbenzoate is 20133-69-1.
What is the molecular formula of Tert-butyl 2-methylbenzoate?
The molecular formula of Tert-butyl 2-methylbenzoate is C12H16O2.
What is the molecular weight of Tert-butyl 2-methylbenzoate?
The molecular weight of Tert-butyl 2-methylbenzoate is 192.12 g/mol.
Where can I buy Tert-butyl 2-methylbenzoate?
You can request a quote for Tert-butyl 2-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butyl 2-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Tert-butyl 2-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.