Propan-2-yl 3-methylbenzoate
TL;DR: Propan-2-yl 3-methylbenzoate (CAS 6957-95-5) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 3-methylbenzoate
Also Known As: propan-2-yl 3-methylbenzoate, isopropyl m-methylbenzoate, iso-propyl 3-methylbenzoate, 3-Methylbenzoic acid isopropyl ester, Benzoic acid,3-methyl-, 1-methylethyl ester
| Molecular Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.10 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 178.09938 |
| Heavy Atoms | 13 |
| Complexity | 175.0 |
Chemical Identifiers
| CAS Number | 6957-95-5 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)OC(C)C |
| InChIKey | QSWDKFNZXXSIPQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propan-2-yl 3-methylbenzoate (CAS 6957-95-5), with molecular formula C11H14O2 and molecular weight 178.10 g/mol. IUPAC: propan-2-yl 3-methylbenzoate.
Chemical Property Profile of Propan-2-yl 3-methylbenzoate
Property Insights of Propan-2-yl 3-methylbenzoate
The XLogP value of 3.6 indicates that Propan-2-yl 3-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, Propan-2-yl 3-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propan-2-yl 3-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 Propan-2-yl 3-methylbenzoate?
The CAS number of Propan-2-yl 3-methylbenzoate is 6957-95-5.
What is the molecular formula of Propan-2-yl 3-methylbenzoate?
The molecular formula of Propan-2-yl 3-methylbenzoate is C11H14O2.
What is the molecular weight of Propan-2-yl 3-methylbenzoate?
The molecular weight of Propan-2-yl 3-methylbenzoate is 178.10 g/mol.
Where can I buy Propan-2-yl 3-methylbenzoate?
You can request a quote for Propan-2-yl 3-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propan-2-yl 3-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Propan-2-yl 3-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.