Isopropyl Benzoate
TL;DR: Isopropyl Benzoate (CAS 939-48-0) is a chemical compound with molecular formula C10H12O2 and molecular weight 164.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl benzoate
Also Known As: ISOPROPYL BENZOATE, propan-2-yl benzoate, Benzoic acid, isopropyl ester, 1-Methylethyl benzoate, Isopropylbenzoate
| Molecular Formula | C10H12O2 |
|---|---|
| Molecular Weight | 164.08 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 164.08372 |
| Heavy Atoms | 12 |
| Complexity | 146.0 |
| Boiling Point | 215.00 to 218.00 °C. @ 760.00 mm Hg |
| Density | 1.005-1.011 |
| Solubility | insoluble in water; soluble in organic solvents, oils |
| Refractive Index | 1.492-1.497 |
Chemical Identifiers
| CAS Number | 939-48-0 |
|---|---|
| SMILES | CC(C)OC(=O)C1=CC=CC=C1 |
| InChIKey | FEXQDZTYJVXMOS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl Benzoate (CAS 939-48-0), with molecular formula C10H12O2 and molecular weight 164.08 g/mol. IUPAC: propan-2-yl benzoate.
Chemical Property Profile of Isopropyl Benzoate
Property Insights of Isopropyl Benzoate
The XLogP value of 3.2 indicates that Isopropyl Benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl Benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl Benzoate 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 Isopropyl Benzoate?
The CAS number of Isopropyl Benzoate is 939-48-0.
What is the molecular formula of Isopropyl Benzoate?
The molecular formula of Isopropyl Benzoate is C10H12O2.
What is the molecular weight of Isopropyl Benzoate?
The molecular weight of Isopropyl Benzoate is 164.08 g/mol.
Where can I buy Isopropyl Benzoate?
You can request a quote for Isopropyl Benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl Benzoate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl Benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.