4-(Pentan-2-yl)benzoic acid
TL;DR: 4-(Pentan-2-yl)benzoic acid (CAS 412035-46-2) 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.
4-pentan-2-ylbenzoic acid
Also Known As: 4-(pentan-2-yl)benzoic acid, 4-sec-Pentylbenzoic acid, 4-pentan-2-ylbenzoic acid, 4-(1-methyl-butyl)-benzoic acid
| Molecular Formula | C12H16O2 |
|---|---|
| Molecular Weight | 192.12 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 192.11504 |
| Heavy Atoms | 14 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 412035-46-2 |
|---|---|
| SMILES | CCCC(C)C1=CC=C(C=C1)C(=O)O |
| InChIKey | XSYVYNBKHGSGMH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Pentan-2-yl)benzoic acid (CAS 412035-46-2), with molecular formula C12H16O2 and molecular weight 192.12 g/mol. IUPAC: 4-pentan-2-ylbenzoic acid.
Chemical Property Profile of 4-(Pentan-2-yl)benzoic acid
Property Insights of 4-(Pentan-2-yl)benzoic acid
The XLogP value of 4.5 indicates that 4-(Pentan-2-yl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 4-(Pentan-2-yl)benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Pentan-2-yl)benzoic acid has 1 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 4-(Pentan-2-yl)benzoic acid?
The CAS number of 4-(Pentan-2-yl)benzoic acid is 412035-46-2.
What is the molecular formula of 4-(Pentan-2-yl)benzoic acid?
The molecular formula of 4-(Pentan-2-yl)benzoic acid is C12H16O2.
What is the molecular weight of 4-(Pentan-2-yl)benzoic acid?
The molecular weight of 4-(Pentan-2-yl)benzoic acid is 192.12 g/mol.
Where can I buy 4-(Pentan-2-yl)benzoic acid?
You can request a quote for 4-(Pentan-2-yl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Pentan-2-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(Pentan-2-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.